[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C31H41FN4O3 — CID 23852580

IUPAC[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCOc1cccc(CN(CC2CCCCC2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C31H41FN4O3/c1-39-28-9-5-8-24(18-28)21-35(20-23-6-3-2-4-7-23)27-19-29(31(38)34-16-14-33-15-17-34)36(22-27)30(37)25-10-12-26(32)13-11-25/h5,8-13,18,23,27,29,33H,2-4,6-7,14-17,19-22H2,1H3
InChIKeyHFQLARLWDKIDHK-UHFFFAOYSA-N
MW536.69 g/mol
LogP3.93
Rot. Bonds8

About [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23852580) has the molecular formula C31H41FN4O3 and a molecular weight of 536.69 g/mol. Its IUPAC name is [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID23852580
Molecular FormulaC31H41FN4O3
Molecular Weight536.69 g/mol
Exact Mass536.32
IUPAC Name[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESCOc1cccc(CN(CC2CCCCC2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C31H41FN4O3/c1-39-28-9-5-8-24(18-28)21-35(20-23-6-3-2-4-7-23)27-19-29(31(38)34-16-14-33-15-17-34)36(22-27)30(37)25-10-12-26(32)13-11-25/h5,8-13,18,23,27,29,33H,2-4,6-7,14-17,19-22H2,1H3
InChIKeyHFQLARLWDKIDHK-UHFFFAOYSA-N
XLogP3.93
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23905866
[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23799980
[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23760939
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
[4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(3-methoxybenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23857238
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23795706
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246
4-methoxy-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 23876587
N-cyclopropyl-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 23938445
1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
CID 23878215

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23852580) is [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is COc1cccc(CN(CC2CCCCC2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is HFQLARLWDKIDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3/c1-39-28-9-5-8-24(18-28)21-35(20-23-6-3-2-4-7-23)27-19-29(31(38)34-16-14-33-15-17-34)36(22-27)30(37)25-10-12-26(32)13-11-25/h5,8-13,18,23,27,29,33H,2-4,6-7,14-17,19-22H2,1H3.
What are the key properties of [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 536.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23852580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).