N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide

C27H30FN5O3 — CID 134083391

IUPACN-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)NCc3ccccc3)CC2)n1Cc1ccccc1F
InChIInChI=1S/C27H30FN5O3/c1-19-22(26(29)35)15-24(33(19)17-21-9-5-6-10-23(21)28)25(34)18-31-11-13-32(14-12-31)27(36)30-16-20-7-3-2-4-8-20/h2-10,15H,11-14,16-18H2,1H3,(H2,29,35)(H,30,36)
InChIKeyRQMBMPUHPABZBN-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.79
Rot. Bonds8

About N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide

N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 134083391) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide
PubChem CID134083391
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC NameN-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)NCc3ccccc3)CC2)n1Cc1ccccc1F
InChIInChI=1S/C27H30FN5O3/c1-19-22(26(29)35)15-24(33(19)17-21-9-5-6-10-23(21)28)25(34)18-31-11-13-32(14-12-31)27(36)30-16-20-7-3-2-4-8-20/h2-10,15H,11-14,16-18H2,1H3,(H2,29,35)(H,30,36)
InChIKeyRQMBMPUHPABZBN-UHFFFAOYSA-N
XLogP2.79
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083389
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
4-[2-[4-carbamoyl-1-(furan-2-ylmethyl)-5-methylpyrrol-2-yl]-2-oxoethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 134083400
4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083415
N-[(4-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 38159048
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4-[2-(benzylamino)-2-oxoethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 17456278
N-[(2-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 38946457
N-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27534875
4-butyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113103771
5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide (CID 134083391) is N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)NCc3ccccc3)CC2)n1Cc1ccccc1F.
What is the InChIKey of N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is RQMBMPUHPABZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-19-22(26(29)35)15-24(33(19)17-21-9-5-6-10-23(21)28)25(34)18-31-11-13-32(14-12-31)27(36)30-16-20-7-3-2-4-8-20/h2-10,15H,11-14,16-18H2,1H3,(H2,29,35)(H,30,36).
What are the key properties of N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide?
N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 134083391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).