1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide

C31H42FN3O2 — CID 16756187

IUPAC1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIInChI=1S/C31H42FN3O2/c1-22(2)29(36)34-27-12-7-23(3)28(21-27)24-13-19-35(20-14-24)18-6-17-33-30(37)31(15-4-5-16-31)25-8-10-26(32)11-9-25/h7-12,21-22,24H,4-6,13-20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyBMVZQYRVHRLKTR-UHFFFAOYSA-N
MW507.69 g/mol
LogP5.93
Rot. Bonds9

About 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide

1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide (PubChem CID 16756187) has the molecular formula C31H42FN3O2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide
PubChem CID16756187
Molecular FormulaC31H42FN3O2
Molecular Weight507.69 g/mol
Exact Mass507.33
IUPAC Name1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIInChI=1S/C31H42FN3O2/c1-22(2)29(36)34-27-12-7-23(3)28(21-27)24-13-19-35(20-14-24)18-6-17-33-30(37)31(15-4-5-16-31)25-8-10-26(32)11-9-25/h7-12,21-22,24H,4-6,13-20H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyBMVZQYRVHRLKTR-UHFFFAOYSA-N
XLogP5.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Avacopan
CID 49841217
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 11811557
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 16223447
N-{3-[1-(3-{[bis(4-fluorophenyl)acetyl]amino}propyl)-4-piperidinyl]-4-methylphenyl}-2-methylpropanamide
CID 16756072
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 58873361
N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873371
Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-
CID 100007
probe 2.1 [PMID: 24187130]
CID 121231409
(2R)-2-(3-{4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]phenyl}phenyl)-N-(cyanomethyl)-4-methylpentanamide
CID 11826677

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide (CID 16756187) is 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCC2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide?
The InChIKey is BMVZQYRVHRLKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O2/c1-22(2)29(36)34-27-12-7-23(3)28(21-27)24-13-19-35(20-14-24)18-6-17-33-30(37)31(15-4-5-16-31)25-8-10-26(32)11-9-25/h7-12,21-22,24H,4-6,13-20H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide?
1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide has a molecular weight of 507.69 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-[4-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 16756187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).