benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate

C34H31F7N2O4 — CID 91163231

IUPACbenzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H](O[C@H]1CCC(=C2C[C@@](C)(NC(=O)OCc3ccccc3)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H31F7N2O4/c1-19(22-14-23(33(36,37)38)16-24(15-22)34(39,40)41)47-28-13-12-26(29(28)21-8-10-25(35)11-9-21)27-17-32(2,30(44)42-27)43-31(45)46-18-20-6-4-3-5-7-20/h3-11,14-16,19,28-29H,12-13,17-18H2,1-2H3,(H,42,44)(H,43,45)/t19-,28+,29+,32-/m1/s1
InChIKeyWOUOGNDVBCRAJB-NNMKUUGXSA-N
MW664.62 g/mol
LogP8.35
Rot. Bonds7

About benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 91163231) has the molecular formula C34H31F7N2O4 and a molecular weight of 664.62 g/mol. Its IUPAC name is benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
PubChem CID91163231
Molecular FormulaC34H31F7N2O4
Molecular Weight664.62 g/mol
Exact Mass664.22
IUPAC Namebenzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H](O[C@H]1CCC(=C2C[C@@](C)(NC(=O)OCc3ccccc3)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H31F7N2O4/c1-19(22-14-23(33(36,37)38)16-24(15-22)34(39,40)41)47-28-13-12-26(29(28)21-8-10-25(35)11-9-21)27-17-32(2,30(44)42-27)43-31(45)46-18-20-6-4-3-5-7-20/h3-11,14-16,19,28-29H,12-13,17-18H2,1-2H3,(H,42,44)(H,43,45)/t19-,28+,29+,32-/m1/s1
InChIKeyWOUOGNDVBCRAJB-NNMKUUGXSA-N
XLogP8.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate
CID 18445931
(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858034
(7S,8S)-7-[(1S)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 71131740
(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 59663845
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383
(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 91610817
1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol
CID 11947909
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273
(3R,5R)-3-amino-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one
CID 91127787
(1S,2S,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1,2-diethyl-3-(4-fluorophenyl)cyclohexane-1,2-dicarboxylic acid
CID 87532969
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate (CID 91163231) is benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate is C[C@@H](O[C@H]1CCC(=C2C[C@@](C)(NC(=O)OCc3ccccc3)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is WOUOGNDVBCRAJB-NNMKUUGXSA-N. The full InChI is InChI=1S/C34H31F7N2O4/c1-19(22-14-23(33(36,37)38)16-24(15-22)34(39,40)41)47-28-13-12-26(29(28)21-8-10-25(35)11-9-21)27-17-32(2,30(44)42-27)43-31(45)46-18-20-6-4-3-5-7-20/h3-11,14-16,19,28-29H,12-13,17-18H2,1-2H3,(H,42,44)(H,43,45)/t19-,28+,29+,32-/m1/s1.
What are the key properties of benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 664.62 g/mol, XLogP of 8.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-5-[(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentylidene]-3-methyl-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91163231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).