N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide

C29H29F2N3O2 — CID 21086970

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccnc3ccccc23)c1
InChIInChI=1S/C29H29F2N3O2/c1-2-19-6-5-7-20(12-19)17-32-18-28(35)27(15-21-13-22(30)16-23(31)14-21)34-29(36)25-10-11-33-26-9-4-3-8-24(25)26/h3-14,16,27-28,32,35H,2,15,17-18H2,1H3,(H,34,36)
InChIKeyMYNPGLSMJBSOSK-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.57
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide (PubChem CID 21086970) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
PubChem CID21086970
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccnc3ccccc23)c1
InChIInChI=1S/C29H29F2N3O2/c1-2-19-6-5-7-20(12-19)17-32-18-28(35)27(15-21-13-22(30)16-23(31)14-21)34-29(36)25-10-11-33-26-9-4-3-8-24(25)26/h3-14,16,27-28,32,35H,2,15,17-18H2,1H3,(H,34,36)
InChIKeyMYNPGLSMJBSOSK-UHFFFAOYSA-N
XLogP4.57
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide
CID 142241779
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
CID 68609462
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
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-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide
CID 68607833
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
2-acetamido-5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thiophene-3-carboxamide
CID 21085417
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide (CID 21086970) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccnc3ccccc23)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide?
The InChIKey is MYNPGLSMJBSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c1-2-19-6-5-7-20(12-19)17-32-18-28(35)27(15-21-13-22(30)16-23(31)14-21)34-29(36)25-10-11-33-26-9-4-3-8-24(25)26/h3-14,16,27-28,32,35H,2,15,17-18H2,1H3,(H,34,36).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 21086970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).