N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride

C30H29ClF7N3O3S — CID 87762867

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1C1CN(S(=O)(=O)c2cccnc2)CCC1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.Cl
InChIInChI=1S/C30H28F7N3O3S.ClH/c1-18-11-22(31)4-7-25(18)27-17-39(44(42,43)24-3-2-9-38-15-24)10-8-26(27)28(41)40(23-5-6-23)16-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37;/h2-4,7,9,11-15,23,26-27H,5-6,8,10,16-17H2,1H3;1H
InChIKeyKDAJLOOGJMRDQV-UHFFFAOYSA-N
MW680.09 g/mol
LogP6.97
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride (PubChem CID 87762867) has the molecular formula C30H29ClF7N3O3S and a molecular weight of 680.09 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride
PubChem CID87762867
Molecular FormulaC30H29ClF7N3O3S
Molecular Weight680.09 g/mol
Exact Mass679.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1C1CN(S(=O)(=O)c2cccnc2)CCC1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.Cl
InChIInChI=1S/C30H28F7N3O3S.ClH/c1-18-11-22(31)4-7-25(18)27-17-39(44(42,43)24-3-2-9-38-15-24)10-8-26(27)28(41)40(23-5-6-23)16-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37;/h2-4,7,9,11-15,23,26-27H,5-6,8,10,16-17H2,1H3;1H
InChIKeyKDAJLOOGJMRDQV-UHFFFAOYSA-N
XLogP6.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.09
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride (CID 87762867) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1C1CN(S(=O)(=O)c2cccnc2)CCC1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is KDAJLOOGJMRDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F7N3O3S.ClH/c1-18-11-22(31)4-7-25(18)27-17-39(44(42,43)24-3-2-9-38-15-24)10-8-26(27)28(41)40(23-5-6-23)16-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37;/h2-4,7,9,11-15,23,26-27H,5-6,8,10,16-17H2,1H3;1H.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 680.09 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87762867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).