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

C28H36F2N2O3 — CID 45486952

IUPACN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1
InChIInChI=1S/C28H36F2N2O3/c1-18(33)32-25(14-19-12-22(29)16-23(30)13-19)26(35)17-31-28(10-8-24(34)9-11-28)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,25-26,31,35H,8-11,14,17H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
InChIKeyKINUYGKZQPWLLK-IZZNHLLZSA-N
MW486.60 g/mol
LogP4.30
Rot. Bonds8

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

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486952) has the molecular formula C28H36F2N2O3 and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486952
Molecular FormulaC28H36F2N2O3
Molecular Weight486.60 g/mol
Exact Mass486.27
IUPAC NameN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1
InChIInChI=1S/C28H36F2N2O3/c1-18(33)32-25(14-19-12-22(29)16-23(30)13-19)26(35)17-31-28(10-8-24(34)9-11-28)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,25-26,31,35H,8-11,14,17H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
InChIKeyKINUYGKZQPWLLK-IZZNHLLZSA-N
XLogP4.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486952) is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]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(c2cccc(C(C)(C)C)c2)CCC(=O)CC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KINUYGKZQPWLLK-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H36F2N2O3/c1-18(33)32-25(14-19-12-22(29)16-23(30)13-19)26(35)17-31-28(10-8-24(34)9-11-28)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,25-26,31,35H,8-11,14,17H2,1-4H3,(H,32,33)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-oxocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).