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

C28H39F2N3O2 — CID 52946836

IUPACN-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)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(N)cc(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C28H39F2N3O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17,31H2,1-4H3,(H,33,34)/t25-,26+/m0/s1
InChIKeySPFHLQQJLDPWEY-IZZNHLLZSA-N
MW487.64 g/mol
LogP4.70
Rot. Bonds8

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

N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52946836) has the molecular formula C28H39F2N3O2 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52946836
Molecular FormulaC28H39F2N3O2
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC NameN-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)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(N)cc(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C28H39F2N3O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17,31H2,1-4H3,(H,33,34)/t25-,26+/m0/s1
InChIKeySPFHLQQJLDPWEY-IZZNHLLZSA-N
XLogP4.70
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)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-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52946836) is N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)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(N)cc(C(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SPFHLQQJLDPWEY-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H39F2N3O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17,31H2,1-4H3,(H,33,34)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 487.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-amino-5-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52946836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).