[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C29H33FN4O3S — CID 23905866

IUPAC[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3cccs3)C2)c1
InChIInChI=1S/C29H33FN4O3S/c1-37-25-5-2-4-22(16-25)19-33(18-21-7-9-23(30)10-8-21)24-17-26(28(35)32-13-11-31-12-14-32)34(20-24)29(36)27-6-3-15-38-27/h2-10,15-16,24,26,31H,11-14,17-20H2,1H3
InChIKeyOSTHFPHCAFJXDS-UHFFFAOYSA-N
MW536.67 g/mol
LogP3.61
Rot. Bonds8

About [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23905866) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID23905866
Molecular FormulaC29H33FN4O3S
Molecular Weight536.67 g/mol
Exact Mass536.23
IUPAC Name[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3cccs3)C2)c1
InChIInChI=1S/C29H33FN4O3S/c1-37-25-5-2-4-22(16-25)19-33(18-21-7-9-23(30)10-8-21)24-17-26(28(35)32-13-11-31-12-14-32)34(20-24)29(36)27-6-3-15-38-27/h2-10,15-16,24,26,31H,11-14,17-20H2,1H3
InChIKeyOSTHFPHCAFJXDS-UHFFFAOYSA-N
XLogP3.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 23992670
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23852580
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 23740641
N-cyclopropyl-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 23938445
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 23931501
[4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(3-methoxybenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23857238
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23903046
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23905866) is [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is COc1cccc(CN(Cc2ccc(F)cc2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3cccs3)C2)c1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is OSTHFPHCAFJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-37-25-5-2-4-22(16-25)19-33(18-21-7-9-23(30)10-8-21)24-17-26(28(35)32-13-11-31-12-14-32)34(20-24)29(36)27-6-3-15-38-27/h2-10,15-16,24,26,31H,11-14,17-20H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 536.67 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23905866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).