3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C26H32F4N4O — CID 42863892

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H32F4N4O/c1-18(2)31-25(35)34-16-20(24(17-34)19-4-3-5-21(14-19)26(28,29)30)15-32-10-12-33(13-11-32)23-8-6-22(27)7-9-23/h3-9,14,18,20,24H,10-13,15-17H2,1-2H3,(H,31,35)
InChIKeyUNACJQFJNHQSKQ-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.80
Rot. Bonds5

About 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 42863892) has the molecular formula C26H32F4N4O and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID42863892
Molecular FormulaC26H32F4N4O
Molecular Weight492.56 g/mol
Exact Mass492.25
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)NC(=O)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H32F4N4O/c1-18(2)31-25(35)34-16-20(24(17-34)19-4-3-5-21(14-19)26(28,29)30)15-32-10-12-33(13-11-32)23-8-6-22(27)7-9-23/h3-9,14,18,20,24H,10-13,15-17H2,1-2H3,(H,31,35)
InChIKeyUNACJQFJNHQSKQ-UHFFFAOYSA-N
XLogP4.80
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768
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,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
(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
(3S,4S)-3-N-methyl-1-N,3-N-di(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxamide
CID 93149346
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 42863892) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CC(C)NC(=O)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is UNACJQFJNHQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O/c1-18(2)31-25(35)34-16-20(24(17-34)19-4-3-5-21(14-19)26(28,29)30)15-32-10-12-33(13-11-32)23-8-6-22(27)7-9-23/h3-9,14,18,20,24H,10-13,15-17H2,1-2H3,(H,31,35).
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 42863892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).