(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide

C35H42FN3O3 — CID 126604074

IUPAC(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1OC(C)C
InChIInChI=1S/C35H42FN3O3/c1-22(2)42-31-21-28(17-14-23(31)3)38-34(40)29-12-8-20-39(35(41)32-24(4)9-7-13-30(32)36)33(29)25-15-18-27(19-16-25)37-26-10-5-6-11-26/h7,9,13-19,21-22,26,29,33,37H,5-6,8,10-12,20H2,1-4H3,(H,38,40)/t29-,33?/m0/s1
InChIKeyPROLPWWGAWYXIQ-WXTKOERCSA-N
MW571.74 g/mol
LogP7.82
Rot. Bonds8

About (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide

(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide (PubChem CID 126604074) has the molecular formula C35H42FN3O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide
PubChem CID126604074
Molecular FormulaC35H42FN3O3
Molecular Weight571.74 g/mol
Exact Mass571.32
IUPAC Name(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1OC(C)C
InChIInChI=1S/C35H42FN3O3/c1-22(2)42-31-21-28(17-14-23(31)3)38-34(40)29-12-8-20-39(35(41)32-24(4)9-7-13-30(32)36)33(29)25-15-18-27(19-16-25)37-26-10-5-6-11-26/h7,9,13-19,21-22,26,29,33,37H,5-6,8,10-12,20H2,1-4H3,(H,38,40)/t29-,33?/m0/s1
InChIKeyPROLPWWGAWYXIQ-WXTKOERCSA-N
XLogP7.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide (CID 126604074) is (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1OC(C)C.
What is the InChIKey of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide?
The InChIKey is PROLPWWGAWYXIQ-WXTKOERCSA-N. The full InChI is InChI=1S/C35H42FN3O3/c1-22(2)42-31-21-28(17-14-23(31)3)38-34(40)29-12-8-20-39(35(41)32-24(4)9-7-13-30(32)36)33(29)25-15-18-27(19-16-25)37-26-10-5-6-11-26/h7,9,13-19,21-22,26,29,33,37H,5-6,8,10-12,20H2,1-4H3,(H,38,40)/t29-,33?/m0/s1.
What are the key properties of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide?
(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-propan-2-yloxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126604074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).