(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C25H29F3N2O2 — CID 92991868

IUPAC(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C25H29F3N2O2/c1-32-22-10-6-8-19(14-22)24(31)30-16-20(15-29-11-3-2-4-12-29)23(17-30)18-7-5-9-21(13-18)25(26,27)28/h5-10,13-14,20,23H,2-4,11-12,15-17H2,1H3/t20-,23+/m1/s1
InChIKeyLCZXMNMMXCACPL-OFNKIYASSA-N
MW446.51 g/mol
LogP5.06
Rot. Bonds5

About (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 92991868) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID92991868
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C25H29F3N2O2/c1-32-22-10-6-8-19(14-22)24(31)30-16-20(15-29-11-3-2-4-12-29)23(17-30)18-7-5-9-21(13-18)25(26,27)28/h5-10,13-14,20,23H,2-4,11-12,15-17H2,1H3/t20-,23+/m1/s1
InChIKeyLCZXMNMMXCACPL-OFNKIYASSA-N
XLogP5.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)-[3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 46062704
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998113
(3-methylphenyl)-[3-(morpholin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863718
1-[[(3R,4R)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998096
1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991916
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 46062749
(3S,4R)-1-(3-methoxybenzoyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149034
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 92991868) is (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is LCZXMNMMXCACPL-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-32-22-10-6-8-19(14-22)24(31)30-16-20(15-29-11-3-2-4-12-29)23(17-30)18-7-5-9-21(13-18)25(26,27)28/h5-10,13-14,20,23H,2-4,11-12,15-17H2,1H3/t20-,23+/m1/s1.
What are the key properties of (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92991868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).