N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide

C30H38FN5O3 — CID 42678926

IUPACN-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1F
InChIInChI=1S/C30H38FN5O3/c31-26-12-6-5-11-24(26)28(37)32-23-13-14-27(25(21-23)29(38)35-15-7-2-8-16-35)34-17-19-36(20-18-34)30(39)33-22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,32,37)(H,33,39)
InChIKeyBSHCKTSYOOIBSP-UHFFFAOYSA-N
MW535.66 g/mol
LogP4.87
Rot. Bonds5

About N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide

N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide (PubChem CID 42678926) has the molecular formula C30H38FN5O3 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
PubChem CID42678926
Molecular FormulaC30H38FN5O3
Molecular Weight535.66 g/mol
Exact Mass535.30
IUPAC NameN-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1F
InChIInChI=1S/C30H38FN5O3/c31-26-12-6-5-11-24(26)28(37)32-23-13-14-27(25(21-23)29(38)35-15-7-2-8-16-35)34-17-19-36(20-18-34)30(39)33-22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,32,37)(H,33,39)
InChIKeyBSHCKTSYOOIBSP-UHFFFAOYSA-N
XLogP4.87
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678912
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671930
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
N-cyclohexyl-4-[4-[(4-methylphenyl)sulfonylamino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42679055
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
5-[(2-fluorobenzoyl)amino]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46363227
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678976
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide (CID 42678926) is N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccccc1F.
What is the InChIKey of N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The InChIKey is BSHCKTSYOOIBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O3/c31-26-12-6-5-11-24(26)28(37)32-23-13-14-27(25(21-23)29(38)35-15-7-2-8-16-35)34-17-19-36(20-18-34)30(39)33-22-9-3-1-4-10-22/h5-6,11-14,21-22H,1-4,7-10,15-20H2,(H,32,37)(H,33,39).
What are the key properties of N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide has a molecular weight of 535.66 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).