1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C20H22F3N3O — CID 55696576

IUPAC1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O/c1-25(14-15-6-2-3-7-18(15)26-12-4-5-13-26)19(27)24-17-10-8-16(9-11-17)20(21,22)23/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,27)
InChIKeyVXSGBOKFMCNHMH-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.97
Rot. Bonds4

About 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 55696576) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID55696576
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O/c1-25(14-15-6-2-3-7-18(15)26-12-4-5-13-26)19(27)24-17-10-8-16(9-11-17)20(21,22)23/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,27)
InChIKeyVXSGBOKFMCNHMH-UHFFFAOYSA-N
XLogP4.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-pyridin-3-yl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51264469
3-(3-methoxyphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51328293
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 112835019
3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 56566423
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 86986794
tert-butyl N-[4-[2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-2-oxoethyl]phenyl]carbamate
CID 46556916
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
3-[3-[(3-fluorophenyl)methoxy]phenyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 52667538
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
4-N-methyl-1-N-phenyl-4-N-[(2-pyrrolidin-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 9361588
2,6-difluoro-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 86909479

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 55696576) is 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is CN(Cc1ccccc1N1CCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VXSGBOKFMCNHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-25(14-15-6-2-3-7-18(15)26-12-4-5-13-26)19(27)24-17-10-8-16(9-11-17)20(21,22)23/h2-3,6-11H,4-5,12-14H2,1H3,(H,24,27).
What are the key properties of 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 377.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 55696576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).