N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C25H35F2N3O3 — CID 52943931

IUPACN-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)no2)CCCCC1
InChIInChI=1S/C25H35F2N3O3/c1-16(31)29-20(12-17-10-18(26)13-19(27)11-17)21(32)15-28-25(8-6-5-7-9-25)23-14-22(30-33-23)24(2,3)4/h10-11,13-14,20-21,28,32H,5-9,12,15H2,1-4H3,(H,29,31)/t20-,21+/m0/s1
InChIKeyPQUNMNGRCLHJOJ-LEWJYISDSA-N
MW463.57 g/mol
LogP4.11
Rot. Bonds8

About N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52943931) has the molecular formula C25H35F2N3O3 and a molecular weight of 463.57 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52943931
Molecular FormulaC25H35F2N3O3
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC NameN-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)no2)CCCCC1
InChIInChI=1S/C25H35F2N3O3/c1-16(31)29-20(12-17-10-18(26)13-19(27)11-17)21(32)15-28-25(8-6-5-7-9-25)23-14-22(30-33-23)24(2,3)4/h10-11,13-14,20-21,28,32H,5-9,12,15H2,1-4H3,(H,29,31)/t20-,21+/m0/s1
InChIKeyPQUNMNGRCLHJOJ-LEWJYISDSA-N
XLogP4.11
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52943931) is N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)no2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is PQUNMNGRCLHJOJ-LEWJYISDSA-N. The full InChI is InChI=1S/C25H35F2N3O3/c1-16(31)29-20(12-17-10-18(26)13-19(27)11-17)21(32)15-28-25(8-6-5-7-9-25)23-14-22(30-33-23)24(2,3)4/h10-11,13-14,20-21,28,32H,5-9,12,15H2,1-4H3,(H,29,31)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 463.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-tert-butyl-1,2-oxazol-5-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52943931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).