3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

C27H31F2N5O4 — CID 44578031

IUPAC3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C27H31F2N5O4/c1-38-20-10-8-19(9-11-20)30-27(32-25(36)18-7-12-21(28)22(29)16-18)31-23-6-2-3-15-34(26(23)37)17-24(35)33-13-4-5-14-33/h7-12,16,23H,2-6,13-15,17H2,1H3,(H2,30,31,32,36)/t23-/m0/s1
InChIKeyAGIQUSCSKCEZCR-QHCPKHFHSA-N
MW527.57 g/mol
LogP3.17
Rot. Bonds6

About 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44578031) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44578031
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C27H31F2N5O4/c1-38-20-10-8-19(9-11-20)30-27(32-25(36)18-7-12-21(28)22(29)16-18)31-23-6-2-3-15-34(26(23)37)17-24(35)33-13-4-5-14-33/h7-12,16,23H,2-6,13-15,17H2,1H3,(H2,30,31,32,36)/t23-/m0/s1
InChIKeyAGIQUSCSKCEZCR-QHCPKHFHSA-N
XLogP3.17
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376132
US10233182, Example 26
CID 118417827
N-(2-Diethylamino-ethyl)-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 9824428
1-(4-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945677
1-(4-(4-Isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945759
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,4-dimethoxybenzamide
CID 44577595
(S)-3,5-difluoro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577598
(S)-3,4-dimethoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577599
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-methoxybenzamide
CID 44577643
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-methoxybenzamide
CID 44577644
(S)-4-methoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577646
(S)-4-(dimethylamino)-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577647

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44578031) is 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is AGIQUSCSKCEZCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-38-20-10-8-19(9-11-20)30-27(32-25(36)18-7-12-21(28)22(29)16-18)31-23-6-2-3-15-34(26(23)37)17-24(35)33-13-4-5-14-33/h7-12,16,23H,2-6,13-15,17H2,1H3,(H2,30,31,32,36)/t23-/m0/s1.
What are the key properties of 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 527.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44578031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).