1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C24H27F3N4O2 — CID 1064185

IUPAC1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)17-6-8-18(9-7-17)28-23(33)29-19-10-11-21(30-12-4-5-13-30)20(16-19)22(32)31-14-2-1-3-15-31/h6-11,16H,1-5,12-15H2,(H2,28,29,33)
InChIKeyYVUJWDUGOVRGAA-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.58
Rot. Bonds4

About 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 1064185) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID1064185
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C24H27F3N4O2/c25-24(26,27)17-6-8-18(9-7-17)28-23(33)29-19-10-11-21(30-12-4-5-13-30)20(16-19)22(32)31-14-2-1-3-15-31/h6-11,16H,1-5,12-15H2,(H2,28,29,33)
InChIKeyYVUJWDUGOVRGAA-UHFFFAOYSA-N
XLogP5.58
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065174
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
CID 5205098
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
4-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054983
1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064177
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 771523
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200

Frequently Asked Questions

What is the IUPAC name of 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 1064185) is 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1.
What is the InChIKey of 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is YVUJWDUGOVRGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c25-24(26,27)17-6-8-18(9-7-17)28-23(33)29-19-10-11-21(30-12-4-5-13-30)20(16-19)22(32)31-14-2-1-3-15-31/h6-11,16H,1-5,12-15H2,(H2,28,29,33).
What are the key properties of 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 460.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1064185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).