N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide

C29H29F2N3O3 — CID 68610386

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3ncco3)c2)c1
InChIInChI=1S/C29H29F2N3O3/c1-2-19-5-3-6-20(11-19)17-32-18-27(35)26(14-21-12-24(30)16-25(31)13-21)34-28(36)22-7-4-8-23(15-22)29-33-9-10-37-29/h3-13,15-16,26-27,32,35H,2,14,17-18H2,1H3,(H,34,36)/t26-,27-/m0/s1
InChIKeyKTODYDLHRIRERT-SVBPBHIXSA-N
MW505.57 g/mol
LogP4.67
Rot. Bonds11

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide (PubChem CID 68610386) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
PubChem CID68610386
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3ncco3)c2)c1
InChIInChI=1S/C29H29F2N3O3/c1-2-19-5-3-6-20(11-19)17-32-18-27(35)26(14-21-12-24(30)16-25(31)13-21)34-28(36)22-7-4-8-23(15-22)29-33-9-10-37-29/h3-13,15-16,26-27,32,35H,2,14,17-18H2,1H3,(H,34,36)/t26-,27-/m0/s1
InChIKeyKTODYDLHRIRERT-SVBPBHIXSA-N
XLogP4.67
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide;hydrochloride
CID 57487606
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(4-ethyl-1,3-oxazol-2-yl)-5-(1,3-oxazol-2-yl)benzamide;hydrochloride
CID 21086714
3-[2-[3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 57487291
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 68608094
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-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
CID 21086251
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide (CID 68610386) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3ncco3)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide?
The InChIKey is KTODYDLHRIRERT-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-2-19-5-3-6-20(11-19)17-32-18-27(35)26(14-21-12-24(30)16-25(31)13-21)34-28(36)22-7-4-8-23(15-22)29-33-9-10-37-29/h3-13,15-16,26-27,32,35H,2,14,17-18H2,1H3,(H,34,36)/t26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide has a molecular weight of 505.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 68610386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).