N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

C35H39ClF3N5O3S — CID 58812571

IUPACN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C35H39ClF3N5O3S/c36-26-8-6-24(7-9-26)18-27(42-33(46)32-20-30(45)29-19-28(48-35(37,38)39)10-11-31(29)47-32)12-15-43-16-13-34(14-17-43,21-44-23-40-22-41-44)25-4-2-1-3-5-25/h6-11,19-20,22-23,25,27H,1-5,12-18,21H2,(H,42,46)/t27-/m1/s1
InChIKeyNFKVRKBDGMNBIQ-HHHXNRCGSA-N
MW702.24 g/mol
LogP7.74
Rot. Bonds11

About N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (PubChem CID 58812571) has the molecular formula C35H39ClF3N5O3S and a molecular weight of 702.24 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
PubChem CID58812571
Molecular FormulaC35H39ClF3N5O3S
Molecular Weight702.24 g/mol
Exact Mass701.24
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C35H39ClF3N5O3S/c36-26-8-6-24(7-9-26)18-27(42-33(46)32-20-30(45)29-19-28(48-35(37,38)39)10-11-31(29)47-32)12-15-43-16-13-34(14-17-43,21-44-23-40-22-41-44)25-4-2-1-3-5-25/h6-11,19-20,22-23,25,27H,1-5,12-18,21H2,(H,42,46)/t27-/m1/s1
InChIKeyNFKVRKBDGMNBIQ-HHHXNRCGSA-N
XLogP7.74
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.24
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (CID 58812571) is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The InChIKey is NFKVRKBDGMNBIQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H39ClF3N5O3S/c36-26-8-6-24(7-9-26)18-27(42-33(46)32-20-30(45)29-19-28(48-35(37,38)39)10-11-31(29)47-32)12-15-43-16-13-34(14-17-43,21-44-23-40-22-41-44)25-4-2-1-3-5-25/h6-11,19-20,22-23,25,27H,1-5,12-18,21H2,(H,42,46)/t27-/m1/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide has a molecular weight of 702.24 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is sourced from PubChem (CID 58812571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).