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

C26H34F2N2O2 — CID 10366180

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C26H34F2N2O2/c1-3-19-8-7-9-21(12-19)26(10-5-4-6-11-26)29-17-25(32)24(30-18(2)31)15-20-13-22(27)16-23(28)14-20/h7-9,12-14,16,24-25,29,32H,3-6,10-11,15,17H2,1-2H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyQJBDADQASJTUQI-LOSJGSFVSA-N
MW444.57 g/mol
LogP4.38
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 10366180) has the molecular formula C26H34F2N2O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID10366180
Molecular FormulaC26H34F2N2O2
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C26H34F2N2O2/c1-3-19-8-7-9-21(12-19)26(10-5-4-6-11-26)29-17-25(32)24(30-18(2)31)15-20-13-22(27)16-23(28)14-20/h7-9,12-14,16,24-25,29,32H,3-6,10-11,15,17H2,1-2H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyQJBDADQASJTUQI-LOSJGSFVSA-N
XLogP4.38
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.38
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
1-(2-Hydroxy-1-phenylethyl)-3-{2-[3-(2-{[(2-hydroxy-1-phenylethyl)carbamoyl]amino}propan-2-yl)phenyl]propan-2-yl}urea
CID 3728663
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
1-N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10278279
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(thiophen-3-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10368645
(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
N1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)-N3,N3-dipropylbenzene-1,3,5-tricarboxamide
CID 44426043

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 10366180) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is CCc1cccc(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-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is QJBDADQASJTUQI-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H34F2N2O2/c1-3-19-8-7-9-21(12-19)26(10-5-4-6-11-26)29-17-25(32)24(30-18(2)31)15-20-13-22(27)16-23(28)14-20/h7-9,12-14,16,24-25,29,32H,3-6,10-11,15,17H2,1-2H3,(H,30,31)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 444.57 g/mol, XLogP of 4.38, 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-ethylphenyl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10366180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).