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

C24H28F2N2O2S — CID 52949992

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESC#Cc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C24H28F2N2O2S/c1-3-17-12-23(31-15-17)24(7-5-4-6-8-24)27-14-22(30)21(28-16(2)29)11-18-9-19(25)13-20(26)10-18/h1,9-10,12-13,15,21-22,27,30H,4-8,11,14H2,2H3,(H,28,29)/t21-,22+/m0/s1
InChIKeyMLGCDGANBFYDKA-FCHUYYIVSA-N
MW446.56 g/mol
LogP3.86
Rot. Bonds8

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52949992) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52949992
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESC#Cc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C24H28F2N2O2S/c1-3-17-12-23(31-15-17)24(7-5-4-6-8-24)27-14-22(30)21(28-16(2)29)11-18-9-19(25)13-20(26)10-18/h1,9-10,12-13,15,21-22,27,30H,4-8,11,14H2,2H3,(H,28,29)/t21-,22+/m0/s1
InChIKeyMLGCDGANBFYDKA-FCHUYYIVSA-N
XLogP3.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-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)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(4-neopentylthiophen-2-yl)cyclohexylamino)butan-2-yl)acetamide
CID 52941475
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-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52949992) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-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-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is C#Cc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is MLGCDGANBFYDKA-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c1-3-17-12-23(31-15-17)24(7-5-4-6-8-24)27-14-22(30)21(28-16(2)29)11-18-9-19(25)13-20(26)10-18/h1,9-10,12-13,15,21-22,27,30H,4-8,11,14H2,2H3,(H,28,29)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 446.56 g/mol, XLogP of 3.86, 8 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-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52949992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).