(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide

C35H35F3N4O2 — CID 171362492

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4cccnc34)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C35H35F3N4O2/c1-22-13-16-27(21-30(22)35(36,37)38)41-33(43)29-12-6-20-42(34(44)28-11-4-7-23-8-5-19-39-31(23)28)32(29)24-14-17-26(18-15-24)40-25-9-2-3-10-25/h4-5,7-8,11,13-19,21,25,29,32,40H,2-3,6,9-10,12,20H2,1H3,(H,41,43)/t29-,32-/m0/s1
InChIKeyQWQUPVZULXUDDY-NYDCQLBNSA-N
MW600.69 g/mol
LogP8.15
Rot. Bonds6

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide (PubChem CID 171362492) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide
PubChem CID171362492
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4cccnc34)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C35H35F3N4O2/c1-22-13-16-27(21-30(22)35(36,37)38)41-33(43)29-12-6-20-42(34(44)28-11-4-7-23-8-5-19-39-31(23)28)32(29)24-14-17-26(18-15-24)40-25-9-2-3-10-25/h4-5,7-8,11,13-19,21,25,29,32,40H,2-3,6,9-10,12,20H2,1H3,(H,41,43)/t29-,32-/m0/s1
InChIKeyQWQUPVZULXUDDY-NYDCQLBNSA-N
XLogP8.15
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide (CID 171362492) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc4cccnc34)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide?
The InChIKey is QWQUPVZULXUDDY-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-22-13-16-27(21-30(22)35(36,37)38)41-33(43)29-12-6-20-42(34(44)28-11-4-7-23-8-5-19-39-31(23)28)32(29)24-14-17-26(18-15-24)40-25-9-2-3-10-25/h4-5,7-8,11,13-19,21,25,29,32,40H,2-3,6,9-10,12,20H2,1H3,(H,41,43)/t29-,32-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide has a molecular weight of 600.69 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(quinoline-8-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 171362492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).