N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide

C31H33FN4O4 — CID 42678422

IUPACN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)c(C(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C31H33FN4O4/c1-40-24-12-9-22(10-13-24)29(37)33-23-11-14-28(26(21-23)31(39)35-15-5-2-6-16-35)34-17-19-36(20-18-34)30(38)25-7-3-4-8-27(25)32/h3-4,7-14,21H,2,5-6,15-20H2,1H3,(H,33,37)
InChIKeyOLLSCYBWYNXTOJ-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.68
Rot. Bonds6

About N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide (PubChem CID 42678422) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
PubChem CID42678422
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)c(C(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C31H33FN4O4/c1-40-24-12-9-22(10-13-24)29(37)33-23-11-14-28(26(21-23)31(39)35-15-5-2-6-16-35)34-17-19-36(20-18-34)30(38)25-7-3-4-8-27(25)32/h3-4,7-14,21H,2,5-6,15-20H2,1H3,(H,33,37)
InChIKeyOLLSCYBWYNXTOJ-UHFFFAOYSA-N
XLogP4.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42672561
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671930
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327
4-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054983
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 42672568
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 3888477
3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678519
3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1059350

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide (CID 42678422) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)c(C(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide?
The InChIKey is OLLSCYBWYNXTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-40-24-12-9-22(10-13-24)29(37)33-23-11-14-28(26(21-23)31(39)35-15-5-2-6-16-35)34-17-19-36(20-18-34)30(38)25-7-3-4-8-27(25)32/h3-4,7-14,21H,2,5-6,15-20H2,1H3,(H,33,37).
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide?
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide has a molecular weight of 544.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 42678422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).