N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide

C35H36F3N3O2 — CID 70346863

IUPACN-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
SMILESC=C(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(N(C)c2ccccc2)c1
InChIInChI=1S/C35H36F3N3O2/c1-24(2)27-19-28(21-31(20-27)41(3)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,32-33,39,42H,1,18,22-23H2,2-3H3,(H,40,43)/t32-,33?/m0/s1
InChIKeyCQZYBTVGYGFOAB-JEFWXSHNSA-N
MW587.69 g/mol
LogP7.00
Rot. Bonds12

About N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide

N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide (PubChem CID 70346863) has the molecular formula C35H36F3N3O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
PubChem CID70346863
Molecular FormulaC35H36F3N3O2
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC NameN-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
SMILESC=C(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(N(C)c2ccccc2)c1
InChIInChI=1S/C35H36F3N3O2/c1-24(2)27-19-28(21-31(20-27)41(3)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,32-33,39,42H,1,18,22-23H2,2-3H3,(H,40,43)/t32-,33?/m0/s1
InChIKeyCQZYBTVGYGFOAB-JEFWXSHNSA-N
XLogP7.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
CID 85143246
4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
CID 10078229
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727
3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496263
1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 87592827
3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide
CID 142954847
3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10327885
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 24794397

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide (CID 70346863) is N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide is C=C(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(N(C)c2ccccc2)c1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide?
The InChIKey is CQZYBTVGYGFOAB-JEFWXSHNSA-N. The full InChI is InChI=1S/C35H36F3N3O2/c1-24(2)27-19-28(21-31(20-27)41(3)30-15-8-5-9-16-30)34(43)40-32(18-25-11-6-4-7-12-25)33(42)23-39-22-26-13-10-14-29(17-26)35(36,37)38/h4-17,19-21,32-33,39,42H,1,18,22-23H2,2-3H3,(H,40,43)/t32-,33?/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide?
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide has a molecular weight of 587.69 g/mol, XLogP of 7.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide is sourced from PubChem (CID 70346863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).