N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide

C31H36FN3O2 — CID 66627561

IUPACN-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NC1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C31H36FN3O2/c32-27-9-5-24(6-10-27)30(36)25-16-21-34(22-17-25)20-15-23-3-11-28(12-4-23)33-31(37)26-7-13-29(14-8-26)35-18-1-2-19-35/h1-2,5-10,13-14,18-19,23,25,28H,3-4,11-12,15-17,20-22H2,(H,33,37)
InChIKeyQZRLEDCFIWVCKQ-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.89
Rot. Bonds8

About N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide

N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide (PubChem CID 66627561) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
PubChem CID66627561
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC NameN-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NC1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C31H36FN3O2/c32-27-9-5-24(6-10-27)30(36)25-16-21-34(22-17-25)20-15-23-3-11-28(12-4-23)33-31(37)26-7-13-29(14-8-26)35-18-1-2-19-35/h1-2,5-10,13-14,18-19,23,25,28H,3-4,11-12,15-17,20-22H2,(H,33,37)
InChIKeyQZRLEDCFIWVCKQ-UHFFFAOYSA-N
XLogP5.89
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(3R)-3-hydroxycyclohexyl]acetamide
CID 149104494
2,2-difluoro-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]cyclopropane-1-carboxamide
CID 66628022
1-(4-chlorophenyl)-3-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]urea
CID 25015921
2-(4-ethoxycyclohexyl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 25184916
(4-fluorophenyl)-[1-[2-[(1R,3S)-3-methylcyclopentyl]ethyl]piperidin-4-yl]methanone;methane
CID 158052051
N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-5-morpholin-4-ylpyrazine-2-carboxamide
CID 66627693
2-(3-ethyl-3-methylcyclopentyl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 143759148
N-(1-benzylpiperidin-4-yl)-4-pyrrol-1-ylbenzamide
CID 25333072
4-fluoro-N-[1-(3-phenylpropyl)piperidin-4-yl]benzamide
CID 34799426
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
4-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 34797820

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide (CID 66627561) is N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide is O=C(NC1CCC(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is QZRLEDCFIWVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O2/c32-27-9-5-24(6-10-27)30(36)25-16-21-34(22-17-25)20-15-23-3-11-28(12-4-23)33-31(37)26-7-13-29(14-8-26)35-18-1-2-19-35/h1-2,5-10,13-14,18-19,23,25,28H,3-4,11-12,15-17,20-22H2,(H,33,37).
What are the key properties of N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide?
N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 501.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 66627561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).