N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

C28H38F2N2O2 — CID 10005029

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)C)c2)CCCCC1
InChIInChI=1S/C28H38F2N2O2/c1-19(2)12-21-8-7-9-23(13-21)28(10-5-4-6-11-28)31-18-27(34)26(32-20(3)33)16-22-14-24(29)17-25(30)15-22/h7-9,13-15,17,19,26-27,31,34H,4-6,10-12,16,18H2,1-3H3,(H,32,33)/t26-,27+/m0/s1
InChIKeyCRIKADMEFALWEC-RRPNLBNLSA-N
MW472.62 g/mol
LogP5.02
Rot. Bonds10

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 10005029) has the molecular formula C28H38F2N2O2 and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID10005029
Molecular FormulaC28H38F2N2O2
Molecular Weight472.62 g/mol
Exact Mass472.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)C)c2)CCCCC1
InChIInChI=1S/C28H38F2N2O2/c1-19(2)12-21-8-7-9-23(13-21)28(10-5-4-6-11-28)31-18-27(34)26(32-20(3)33)16-22-14-24(29)17-25(30)15-22/h7-9,13-15,17,19,26-27,31,34H,4-6,10-12,16,18H2,1-3H3,(H,32,33)/t26-,27+/m0/s1
InChIKeyCRIKADMEFALWEC-RRPNLBNLSA-N
XLogP5.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.02
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
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium
CID 155920141
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)-4-(4-(3-tert-butylphenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 10005121
N1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide
CID 10120976
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]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 44450139
(4S)-1-[(3,5-difluorophenyl)methyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 44450198
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(2-phenylethyl)piperidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44455334

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (CID 10005029) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is CRIKADMEFALWEC-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H38F2N2O2/c1-19(2)12-21-8-7-9-23(13-21)28(10-5-4-6-11-28)31-18-27(34)26(32-20(3)33)16-22-14-24(29)17-25(30)15-22/h7-9,13-15,17,19,26-27,31,34H,4-6,10-12,16,18H2,1-3H3,(H,32,33)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 472.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 10005029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).