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

C30H28F7N3O3S — CID 87762873

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(S(=O)(=O)c2cccnc2)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C30H28F7N3O3S/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/t26-,27+/m1/s1
InChIKeyAYZFHYICJPYTEO-SXOMAYOGSA-N
MW643.63 g/mol
LogP6.55
Rot. Bonds7

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (PubChem CID 87762873) has the molecular formula C30H28F7N3O3S and a molecular weight of 643.63 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
PubChem CID87762873
Molecular FormulaC30H28F7N3O3S
Molecular Weight643.63 g/mol
Exact Mass643.17
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(S(=O)(=O)c2cccnc2)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C30H28F7N3O3S/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/t26-,27+/m1/s1
InChIKeyAYZFHYICJPYTEO-SXOMAYOGSA-N
XLogP6.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (CID 87762873) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(S(=O)(=O)c2cccnc2)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is AYZFHYICJPYTEO-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H28F7N3O3S/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/t26-,27+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 643.63 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 87762873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).