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

C27H38F2N2O2S — CID 52941475

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CCCCC1
InChIInChI=1S/C27H38F2N2O2S/c1-18(32)31-23(12-19-10-21(28)14-22(29)11-19)24(33)16-30-27(8-6-5-7-9-27)25-13-20(17-34-25)15-26(2,3)4/h10-11,13-14,17,23-24,30,33H,5-9,12,15-16H2,1-4H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyBCXQPMIEEJGADO-BJKOFHAPSA-N
MW492.68 g/mol
LogP5.47
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52941475) has the molecular formula C27H38F2N2O2S and a molecular weight of 492.68 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52941475
Molecular FormulaC27H38F2N2O2S
Molecular Weight492.68 g/mol
Exact Mass492.26
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CCCCC1
InChIInChI=1S/C27H38F2N2O2S/c1-18(32)31-23(12-19-10-21(28)14-22(29)11-19)24(33)16-30-27(8-6-5-7-9-27)25-13-20(17-34-25)15-26(2,3)4/h10-11,13-14,17,23-24,30,33H,5-9,12,15-16H2,1-4H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyBCXQPMIEEJGADO-BJKOFHAPSA-N
XLogP5.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.68
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N~2~-Acetyl-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{(2-Thienylmethyl)[(2,4,5-Trifluorophenyl)sulfonyl]amino}propyl]-L-Alaninamide
CID 15947280
(2e)-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{(2-Thienylmethyl)[(2,4,5-Trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-Trifluoro-3-Methylbut-2-Enamide
CID 24768531
N-[(1s,2r)-1-(3,5-Difluorobenzyl)-3-({1-[4-(2,2-Dimethylpropyl)thiophen-2-Yl]cyclopropyl}amino)-2-Hydroxypropyl]acetamide
CID 46891887
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(thiophen-3-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10368645
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(5-isopropylthiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52941360
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(5-isopropylthiophen-3-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52941431
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(4-isopropylthiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52948732
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(4-ethynylthiophen-2-yl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 52949992
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(4-ethylthiophen-2-yl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 52949993
(E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[2-thienylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]propyl]-4-oxo-pent-2-enamide
CID 15947391
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(thiophen-2-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862159
N-((2S,3R)-4-(1-(4-tert-butylthiophen-2-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52942712

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52941475) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is BCXQPMIEEJGADO-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H38F2N2O2S/c1-18(32)31-23(12-19-10-21(28)14-22(29)11-19)24(33)16-30-27(8-6-5-7-9-27)25-13-20(17-34-25)15-26(2,3)4/h10-11,13-14,17,23-24,30,33H,5-9,12,15-16H2,1-4H3,(H,31,32)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 492.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52941475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).