methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride

C110H118ClF13N16O5S — CID 167685440

IUPACmethane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride
SMILESC.C.C.C.C.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCNCC1.CSF.C[C@@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.C[C@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.Cl.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/3C26H23F3N4O.C15H17F3N2.C11H8N2O2.CH3FS.5CH4.ClH/c3*1-18(19-4-6-21(7-5-19)26(27,28)29)25(17-30)10-15-33(16-11-25)24(34)22-3-2-12-32-23(22)20-8-13-31-14-9-20;1-11(14(10-19)6-8-20-9-7-14)12-2-4-13(5-3-12)15(16,17)18;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;1-3-2;;;;;;/h3*2-9,12-14,18H,10-11,15-16H2,1H3;2-5,11,20H,6-9H2,1H3;1-7H,(H,14,15);1H3;5*1H4;1H/t2*18-;;;;;;;;;;/m10........../s1
InChIKeyKTAQVWLSVFEDIQ-HNDYFGKFSA-N
MW2058.75 g/mol
LogP27.52
Rot. Bonds16

About methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride

methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride (PubChem CID 167685440) has the molecular formula C110H118ClF13N16O5S and a molecular weight of 2058.75 g/mol. Its IUPAC name is methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Namemethane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride
PubChem CID167685440
Molecular FormulaC110H118ClF13N16O5S
Molecular Weight2058.75 g/mol
Exact Mass2056.87
IUPAC Namemethane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride
SMILESC.C.C.C.C.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCNCC1.CSF.C[C@@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.C[C@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.Cl.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/3C26H23F3N4O.C15H17F3N2.C11H8N2O2.CH3FS.5CH4.ClH/c3*1-18(19-4-6-21(7-5-19)26(27,28)29)25(17-30)10-15-33(16-11-25)24(34)22-3-2-12-32-23(22)20-8-13-31-14-9-20;1-11(14(10-19)6-8-20-9-7-14)12-2-4-13(5-3-12)15(16,17)18;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;1-3-2;;;;;;/h3*2-9,12-14,18H,10-11,15-16H2,1H3;2-5,11,20H,6-9H2,1H3;1-7H,(H,14,15);1H3;5*1H4;1H/t2*18-;;;;;;;;;;/m10........../s1
InChIKeyKTAQVWLSVFEDIQ-HNDYFGKFSA-N
XLogP27.52
TPSA308.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.75
LogP ≤ 527.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride?
The IUPAC name of methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride (CID 167685440) is methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride is C.C.C.C.C.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.CC(c1ccc(C(F)(F)F)cc1)C1(C#N)CCNCC1.CSF.C[C@@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.C[C@H](c1ccc(C(F)(F)F)cc1)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.Cl.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride?
The InChIKey is KTAQVWLSVFEDIQ-HNDYFGKFSA-N. The full InChI is InChI=1S/3C26H23F3N4O.C15H17F3N2.C11H8N2O2.CH3FS.5CH4.ClH/c3*1-18(19-4-6-21(7-5-19)26(27,28)29)25(17-30)10-15-33(16-11-25)24(34)22-3-2-12-32-23(22)20-8-13-31-14-9-20;1-11(14(10-19)6-8-20-9-7-14)12-2-4-13(5-3-12)15(16,17)18;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;1-3-2;;;;;;/h3*2-9,12-14,18H,10-11,15-16H2,1H3;2-5,11,20H,6-9H2,1H3;1-7H,(H,14,15);1H3;5*1H4;1H/t2*18-;;;;;;;;;;/m10........../s1.
What are the key properties of methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride?
methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride has a molecular weight of 2058.75 g/mol, XLogP of 27.52, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl thiohypofluorite;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 167685440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).