(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C23H24F4N2O — CID 92991784

IUPAC(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1C[C@H](CN2CCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H24F4N2O/c24-20-8-4-6-17(12-20)22(30)29-14-18(13-28-9-1-2-10-28)21(15-29)16-5-3-7-19(11-16)23(25,26)27/h3-8,11-12,18,21H,1-2,9-10,13-15H2/t18-,21+/m0/s1
InChIKeyQQFTZTOIBAWLAF-GHTZIAJQSA-N
MW420.45 g/mol
LogP4.80
Rot. Bonds4

About (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 92991784) has the molecular formula C23H24F4N2O and a molecular weight of 420.45 g/mol. Its IUPAC name is (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID92991784
Molecular FormulaC23H24F4N2O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1C[C@H](CN2CCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H24F4N2O/c24-20-8-4-6-17(12-20)22(30)29-14-18(13-28-9-1-2-10-28)21(15-29)16-5-3-7-19(11-16)23(25,26)27/h3-8,11-12,18,21H,1-2,9-10,13-15H2/t18-,21+/m0/s1
InChIKeyQQFTZTOIBAWLAF-GHTZIAJQSA-N
XLogP4.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methylphenyl)-[3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 46062704
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
(3-methylphenyl)-[3-(morpholin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863718
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 42863747
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
(4-fluorophenyl)-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 42863664

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 92991784) is (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1cccc(F)c1)N1C[C@H](CN2CCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is QQFTZTOIBAWLAF-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H24F4N2O/c24-20-8-4-6-17(12-20)22(30)29-14-18(13-28-9-1-2-10-28)21(15-29)16-5-3-7-19(11-16)23(25,26)27/h3-8,11-12,18,21H,1-2,9-10,13-15H2/t18-,21+/m0/s1.
What are the key properties of (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 420.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92991784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).