(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide

C28H31F7N2O2 — CID 22885662

IUPAC(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1C[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C28H31F7N2O2/c1-16(19-12-20(27(30,31)32)14-21(13-19)28(33,34)35)39-24-10-7-18(25(24)17-5-8-22(29)9-6-17)15-37-11-3-4-23(37)26(38)36-2/h5-6,8-9,12-14,16,18,23-25H,3-4,7,10-11,15H2,1-2H3,(H,36,38)/t16-,18+,23-,24+,25+/m1/s1
InChIKeyHASBYCOVCBZZFQ-VOQGMVNNSA-N
MW560.55 g/mol
LogP6.71
Rot. Bonds7

About (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide

(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 22885662) has the molecular formula C28H31F7N2O2 and a molecular weight of 560.55 g/mol. Its IUPAC name is (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID22885662
Molecular FormulaC28H31F7N2O2
Molecular Weight560.55 g/mol
Exact Mass560.23
IUPAC Name(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1C[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C28H31F7N2O2/c1-16(19-12-20(27(30,31)32)14-21(13-19)28(33,34)35)39-24-10-7-18(25(24)17-5-8-22(29)9-6-17)15-37-11-3-4-23(37)26(38)36-2/h5-6,8-9,12-14,16,18,23-25H,3-4,7,10-11,15H2,1-2H3,(H,36,38)/t16-,18+,23-,24+,25+/m1/s1
InChIKeyHASBYCOVCBZZFQ-VOQGMVNNSA-N
XLogP6.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 22885662) is (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CCCN1C[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HASBYCOVCBZZFQ-VOQGMVNNSA-N. The full InChI is InChI=1S/C28H31F7N2O2/c1-16(19-12-20(27(30,31)32)14-21(13-19)28(33,34)35)39-24-10-7-18(25(24)17-5-8-22(29)9-6-17)15-37-11-3-4-23(37)26(38)36-2/h5-6,8-9,12-14,16,18,23-25H,3-4,7,10-11,15H2,1-2H3,(H,36,38)/t16-,18+,23-,24+,25+/m1/s1.
What are the key properties of (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 560.55 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 22885662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).