N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

C29H35FN4O5 — CID 23795706

IUPACN-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H35FN4O5/c1-38-24-10-6-21(7-11-24)27(35)33(19-25-3-2-16-39-25)23-17-26(29(37)32-14-12-31-13-15-32)34(18-23)28(36)20-4-8-22(30)9-5-20/h4-11,23,25-26,31H,2-3,12-19H2,1H3
InChIKeyPMWRWFXJWABUFS-UHFFFAOYSA-N
MW538.62 g/mol
LogP2.17
Rot. Bonds7

About N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 23795706) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
PubChem CID23795706
Molecular FormulaC29H35FN4O5
Molecular Weight538.62 g/mol
Exact Mass538.26
IUPAC NameN-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H35FN4O5/c1-38-24-10-6-21(7-11-24)27(35)33(19-25-3-2-16-39-25)23-17-26(29(37)32-14-12-31-13-15-32)34(18-23)28(36)20-4-8-22(30)9-5-20/h4-11,23,25-26,31H,2-3,12-19H2,1H3
InChIKeyPMWRWFXJWABUFS-UHFFFAOYSA-N
XLogP2.17
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 23876587
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23911294
[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765977
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23852580
N-cyclopentyl-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-4-methoxybenzamide
CID 42862616
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 23876988
1-N-(4-fluorophenyl)-4-(4-methoxybenzoyl)-3-N-(oxolan-2-ylmethyl)piperazine-1,3-dicarboxamide
CID 134085344
4-fluoro-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779448
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
N-cyclopentyl-N-[[4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-4-fluorobenzamide
CID 42862531
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 N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 23795706) is N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCNCC3)N(C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is PMWRWFXJWABUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-38-24-10-6-21(7-11-24)27(35)33(19-25-3-2-16-39-25)23-17-26(29(37)32-14-12-31-13-15-32)34(18-23)28(36)20-4-8-22(30)9-5-20/h4-11,23,25-26,31H,2-3,12-19H2,1H3.
What are the key properties of N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?
N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 538.62 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 23795706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).