N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide

C30H33FN4O3 — CID 42672568

IUPACN-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)c(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C30H33FN4O3/c1-38-25-9-6-8-22(19-25)29(36)32-24-11-12-28(26(20-24)30(37)35-13-4-5-14-35)34-17-15-33(16-18-34)21-23-7-2-3-10-27(23)31/h2-3,6-12,19-20H,4-5,13-18,21H2,1H3,(H,32,36)
InChIKeyFUODYPQOGSOZLM-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.64
Rot. Bonds7

About N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide (PubChem CID 42672568) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide
PubChem CID42672568
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC NameN-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)c(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C30H33FN4O3/c1-38-25-9-6-8-22(19-25)29(36)32-24-11-12-28(26(20-24)30(37)35-13-4-5-14-35)34-17-15-33(16-18-34)21-23-7-2-3-10-27(23)31/h2-3,6-12,19-20H,4-5,13-18,21H2,1H3,(H,32,36)
InChIKeyFUODYPQOGSOZLM-UHFFFAOYSA-N
XLogP4.64
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.64
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
3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672566
3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678385
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678519
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 42678533
3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1059350
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
N-(3-ethoxypropyl)-5-[(3-methoxybenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3573870
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide (CID 42672568) is N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)c(C(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide?
The InChIKey is FUODYPQOGSOZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-38-25-9-6-8-22(19-25)29(36)32-24-11-12-28(26(20-24)30(37)35-13-4-5-14-35)34-17-15-33(16-18-34)21-23-7-2-3-10-27(23)31/h2-3,6-12,19-20H,4-5,13-18,21H2,1H3,(H,32,36).
What are the key properties of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide?
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide has a molecular weight of 516.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 42672568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).