8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide

C28H27ClF2N4O3 — CID 21086001

IUPAC8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2n[nH]c3c(Cl)cccc3c2=O)c1
InChIInChI=1S/C28H27ClF2N4O3/c1-2-16-5-3-6-17(9-16)14-32-15-24(36)23(12-18-10-19(30)13-20(31)11-18)33-28(38)26-27(37)21-7-4-8-22(29)25(21)34-35-26/h3-11,13,23-24,32,36H,2,12,14-15H2,1H3,(H,33,38)(H,34,37)
InChIKeyIKBVMFLNRAKBOO-UHFFFAOYSA-N
MW541.00 g/mol
LogP3.91
Rot. Bonds10

About 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide

8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide (PubChem CID 21086001) has the molecular formula C28H27ClF2N4O3 and a molecular weight of 541.00 g/mol. Its IUPAC name is 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide
PubChem CID21086001
Molecular FormulaC28H27ClF2N4O3
Molecular Weight541.00 g/mol
Exact Mass540.17
IUPAC Name8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2n[nH]c3c(Cl)cccc3c2=O)c1
InChIInChI=1S/C28H27ClF2N4O3/c1-2-16-5-3-6-17(9-16)14-32-15-24(36)23(12-18-10-19(30)13-20(31)11-18)33-28(38)26-27(37)21-7-4-8-22(29)25(21)34-35-26/h3-11,13,23-24,32,36H,2,12,14-15H2,1H3,(H,33,38)(H,34,37)
InChIKeyIKBVMFLNRAKBOO-UHFFFAOYSA-N
XLogP3.91
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
CID 58966692
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
CID 57487703
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 57451640
5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide?
The IUPAC name of 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide (CID 21086001) is 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide?
The canonical SMILES for 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2n[nH]c3c(Cl)cccc3c2=O)c1.
What is the InChIKey of 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide?
The InChIKey is IKBVMFLNRAKBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O3/c1-2-16-5-3-6-17(9-16)14-32-15-24(36)23(12-18-10-19(30)13-20(31)11-18)33-28(38)26-27(37)21-7-4-8-22(29)25(21)34-35-26/h3-11,13,23-24,32,36H,2,12,14-15H2,1H3,(H,33,38)(H,34,37).
What are the key properties of 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide?
8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide has a molecular weight of 541.00 g/mol, XLogP of 3.91, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 21086001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).