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

C28H37F3N2O2 — CID 52948682

IUPACN-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)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(F)cc(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C28H37F3N2O2/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,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1
InChIKeyLLVCNLGAWVMGGI-IZZNHLLZSA-N
MW490.61 g/mol
LogP5.26
Rot. Bonds8

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

N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52948682) has the molecular formula C28H37F3N2O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52948682
Molecular FormulaC28H37F3N2O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC NameN-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)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(F)cc(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C28H37F3N2O2/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,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1
InChIKeyLLVCNLGAWVMGGI-IZZNHLLZSA-N
XLogP5.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1s,2r)-3-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide
CID 11754571
N-((2S,3R)-4-((R)-3-(3-tert-butylphenyl)-6-(hydroxyimino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486950
N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486957
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-isobutylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10005029
N-((2S,3R)-4-(4-(3-tert-butylphenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 10005121
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-ethylphenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 10366180
(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 25066444
(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 44450139
N-((2S,3R)-4-(4-(3-tert-butylphenyl)piperidin-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486942
N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-oxocyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486952
4-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)-4-(3-tert-butylphenyl)piperidine-1-carboxamide
CID 45486956
trans-N-((2S,3R)-4-(1-(3-tert-butylphenyl)-4-hydroxycyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486960

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52948682) is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)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-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)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(F)cc(C(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is LLVCNLGAWVMGGI-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H37F3N2O2/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,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 490.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-fluorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52948682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).