1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide

C31H32Cl2FN3O3 — CID 168946200

IUPAC1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide
SMILESC#C/C=C\C(Cl)=C/CNC(=O)C1(N[C@@H](C(=O)Nc2ccc(C=O)cc2)C(C)c2cccc(Cl)c2F)CCCCC1
InChIInChI=1S/C31H32Cl2FN3O3/c1-3-4-9-23(32)16-19-35-30(40)31(17-6-5-7-18-31)37-28(21(2)25-10-8-11-26(33)27(25)34)29(39)36-24-14-12-22(20-38)13-15-24/h1,4,8-16,20-21,28,37H,5-7,17-19H2,2H3,(H,35,40)(H,36,39)/b9-4-,23-16+/t21?,28-/m1/s1
InChIKeyXBHKKFPMPTUXSB-WRVDAHARSA-N
MW584.52 g/mol
LogP6.12
Rot. Bonds11

About 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide

1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide (PubChem CID 168946200) has the molecular formula C31H32Cl2FN3O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide
PubChem CID168946200
Molecular FormulaC31H32Cl2FN3O3
Molecular Weight584.52 g/mol
Exact Mass583.18
IUPAC Name1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide
SMILESC#C/C=C\C(Cl)=C/CNC(=O)C1(N[C@@H](C(=O)Nc2ccc(C=O)cc2)C(C)c2cccc(Cl)c2F)CCCCC1
InChIInChI=1S/C31H32Cl2FN3O3/c1-3-4-9-23(32)16-19-35-30(40)31(17-6-5-7-18-31)37-28(21(2)25-10-8-11-26(33)27(25)34)29(39)36-24-14-12-22(20-38)13-15-24/h1,4,8-16,20-21,28,37H,5-7,17-19H2,2H3,(H,35,40)(H,36,39)/b9-4-,23-16+/t21?,28-/m1/s1
InChIKeyXBHKKFPMPTUXSB-WRVDAHARSA-N
XLogP6.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide
CID 146200735
N-(4-formylphenyl)-2-phenylpropanamide
CID 87347129
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066882
1-(aminomethyl)-N-(3-chloro-2-fluorophenyl)cycloheptane-1-carboxamide
CID 115443760
4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid
CID 114488545
1-chloro-2-fluoro-3-[(2S)-3-methylbutan-2-yl]benzene
CID 147465889
3-chloro-2-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198119
2-(3-chloro-2-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447949
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
2-(2-fluorophenyl)-N-[(1-hydroxycycloheptyl)methyl]propanamide
CID 111433244

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide (CID 168946200) is 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide is C#C/C=C\C(Cl)=C/CNC(=O)C1(N[C@@H](C(=O)Nc2ccc(C=O)cc2)C(C)c2cccc(Cl)c2F)CCCCC1.
What is the InChIKey of 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide?
The InChIKey is XBHKKFPMPTUXSB-WRVDAHARSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O3/c1-3-4-9-23(32)16-19-35-30(40)31(17-6-5-7-18-31)37-28(21(2)25-10-8-11-26(33)27(25)34)29(39)36-24-14-12-22(20-38)13-15-24/h1,4,8-16,20-21,28,37H,5-7,17-19H2,2H3,(H,35,40)(H,36,39)/b9-4-,23-16+/t21?,28-/m1/s1.
What are the key properties of 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide?
1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide has a molecular weight of 584.52 g/mol, XLogP of 6.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-3-(3-chloro-2-fluorophenyl)-1-(4-formylanilino)-1-oxobutan-2-yl]amino]-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 168946200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).