3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine

C27H34ClF3N2 — CID 130196361

IUPAC3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC(C)c1ccc(C(F)(F)F)cc1N1CCC(CC(C)c2ccc(Cl)cc2N2CCCC2)C1
InChIInChI=1S/C27H34ClF3N2/c1-18(2)23-8-6-21(27(29,30)31)15-25(23)33-13-10-20(17-33)14-19(3)24-9-7-22(28)16-26(24)32-11-4-5-12-32/h6-9,15-16,18-20H,4-5,10-14,17H2,1-3H3
InChIKeyYRRPTAJWSPDUBV-UHFFFAOYSA-N
MW479.03 g/mol
LogP8.10
Rot. Bonds6

About 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine

3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 130196361) has the molecular formula C27H34ClF3N2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID130196361
Molecular FormulaC27H34ClF3N2
Molecular Weight479.03 g/mol
Exact Mass478.24
IUPAC Name3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC(C)c1ccc(C(F)(F)F)cc1N1CCC(CC(C)c2ccc(Cl)cc2N2CCCC2)C1
InChIInChI=1S/C27H34ClF3N2/c1-18(2)23-8-6-21(27(29,30)31)15-25(23)33-13-10-20(17-33)14-19(3)24-9-7-22(28)16-26(24)32-11-4-5-12-32/h6-9,15-16,18-20H,4-5,10-14,17H2,1-3H3
InChIKeyYRRPTAJWSPDUBV-UHFFFAOYSA-N
XLogP8.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 130196319
1-methyl-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-diazinane
CID 147979649
1-[2-(7-methylnonan-4-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199266
3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304073
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane
CID 64943950
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethylpyrrolidin-3-amine
CID 60862803
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]ethanamine
CID 66475846
1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 63035988
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511752
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 24938344
(R)-cyclopentyl-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 171209544

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine (CID 130196361) is 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine is CC(C)c1ccc(C(F)(F)F)cc1N1CCC(CC(C)c2ccc(Cl)cc2N2CCCC2)C1.
What is the InChIKey of 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is YRRPTAJWSPDUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2/c1-18(2)23-8-6-21(27(29,30)31)15-25(23)33-13-10-20(17-33)14-19(3)24-9-7-22(28)16-26(24)32-11-4-5-12-32/h6-9,15-16,18-20H,4-5,10-14,17H2,1-3H3.
What are the key properties of 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine?
3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 479.03 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-pyrrolidin-1-ylphenyl)propyl]-1-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 130196361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).