3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide

C32H37F3N4O4 — CID 56667070

IUPAC3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC
InChIInChI=1S/C32H37F3N4O4/c1-3-37-26-17-23(18-27(30(26)43-2)39-14-8-13-29(39)41)31(42)38-25(16-21-9-5-4-6-10-21)28(40)20-36-19-22-11-7-12-24(15-22)32(33,34)35/h4-7,9-12,15,17-18,25,28,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)
InChIKeyGKNLPEWXTIMDRO-UHFFFAOYSA-N
MW598.67 g/mol
LogP4.76
Rot. Bonds13

About 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide

3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 56667070) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID56667070
Molecular FormulaC32H37F3N4O4
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC Name3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide
SMILESCCNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC
InChIInChI=1S/C32H37F3N4O4/c1-3-37-26-17-23(18-27(30(26)43-2)39-14-8-13-29(39)41)31(42)38-25(16-21-9-5-4-6-10-21)28(40)20-36-19-22-11-7-12-24(15-22)32(33,34)35/h4-7,9-12,15,17-18,25,28,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)
InChIKeyGKNLPEWXTIMDRO-UHFFFAOYSA-N
XLogP4.76
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10100607
2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10258787
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopyrrolidin-1-yl)-1H-indole-5-carboxamide
CID 69359793
3-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
CID 69359459
3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-(2-oxopiperidin-1-yl)-1H-indole-5-carboxamide
CID 69358382
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-(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
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethyl)benzamide
CID 10031361
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(2-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10369729

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide (CID 56667070) is 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC.
What is the InChIKey of 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is GKNLPEWXTIMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-3-37-26-17-23(18-27(30(26)43-2)39-14-8-13-29(39)41)31(42)38-25(16-21-9-5-4-6-10-21)28(40)20-36-19-22-11-7-12-24(15-22)32(33,34)35/h4-7,9-12,15,17-18,25,28,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42).
What are the key properties of 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide?
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 598.67 g/mol, XLogP of 4.76, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methoxy-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 56667070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).