N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide

C25H23F9N2O — CID 134410952

IUPACN-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)c1ccc(N2CC[C@@](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H23F9N2O/c1-14(35-21(37)16-2-3-16)15-4-6-20(7-5-15)36-9-8-22(13-36,25(32,33)34)17-10-18(23(26,27)28)12-19(11-17)24(29,30)31/h4-7,10-12,14,16H,2-3,8-9,13H2,1H3,(H,35,37)/t14-,22+/m0/s1
InChIKeyGPXZGXRWKYIDSH-RCDICMHDSA-N
MW538.45 g/mol
LogP7.02
Rot. Bonds5

About N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide

N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide (PubChem CID 134410952) has the molecular formula C25H23F9N2O and a molecular weight of 538.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
PubChem CID134410952
Molecular FormulaC25H23F9N2O
Molecular Weight538.45 g/mol
Exact Mass538.17
IUPAC NameN-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESC[C@H](NC(=O)C1CC1)c1ccc(N2CC[C@@](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H23F9N2O/c1-14(35-21(37)16-2-3-16)15-4-6-20(7-5-15)36-9-8-22(13-36,25(32,33)34)17-10-18(23(26,27)28)12-19(11-17)24(29,30)31/h4-7,10-12,14,16H,2-3,8-9,13H2,1H3,(H,35,37)/t14-,22+/m0/s1
InChIKeyGPXZGXRWKYIDSH-RCDICMHDSA-N
XLogP7.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide (CID 134410952) is N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide is C[C@H](NC(=O)C1CC1)c1ccc(N2CC[C@@](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The InChIKey is GPXZGXRWKYIDSH-RCDICMHDSA-N. The full InChI is InChI=1S/C25H23F9N2O/c1-14(35-21(37)16-2-3-16)15-4-6-20(7-5-15)36-9-8-22(13-36,25(32,33)34)17-10-18(23(26,27)28)12-19(11-17)24(29,30)31/h4-7,10-12,14,16H,2-3,8-9,13H2,1H3,(H,35,37)/t14-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 538.45 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 134410952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).