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

C29H40F2N2O2 — CID 52949889

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CCCCC1
InChIInChI=1S/C29H40F2N2O2/c1-20(34)33-26(16-22-14-24(30)17-25(31)15-22)27(35)19-32-29(11-6-5-7-12-29)23-10-8-9-21(13-23)18-28(2,3)4/h8-10,13-15,17,26-27,32,35H,5-7,11-12,16,18-19H2,1-4H3,(H,33,34)/t26-,27+/m0/s1
InChIKeyKKVGRVMFGDXUFX-RRPNLBNLSA-N
MW486.65 g/mol
LogP5.41
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52949889) has the molecular formula C29H40F2N2O2 and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52949889
Molecular FormulaC29H40F2N2O2
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CCCCC1
InChIInChI=1S/C29H40F2N2O2/c1-20(34)33-26(16-22-14-24(30)17-25(31)15-22)27(35)19-32-29(11-6-5-7-12-29)23-10-8-9-21(13-23)18-28(2,3)4/h8-10,13-15,17,26-27,32,35H,5-7,11-12,16,18-19H2,1-4H3,(H,33,34)/t26-,27+/m0/s1
InChIKeyKKVGRVMFGDXUFX-RRPNLBNLSA-N
XLogP5.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.41
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-((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
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]-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
(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
N-((2S,3R)-4-(4-(3-tert-butylphenyl)piperidin-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486942

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52949889) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KKVGRVMFGDXUFX-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H40F2N2O2/c1-20(34)33-26(16-22-14-24(30)17-25(31)15-22)27(35)19-32-29(11-6-5-7-12-29)23-10-8-9-21(13-23)18-28(2,3)4/h8-10,13-15,17,26-27,32,35H,5-7,11-12,16,18-19H2,1-4H3,(H,33,34)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 486.65 g/mol, XLogP of 5.41, 9 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)-4-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52949889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).