1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea

C24H26F4N4O3 — CID 71025690

IUPAC1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
SMILESCC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)NNC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H26F4N4O3/c1-13-4-5-14(2)32(13)22(34)17-8-6-16(7-9-17)15(3)29-23(35)31-30-21(33)18-10-19(24(26,27)28)12-20(25)11-18/h6-15H,4-5H2,1-3H3,(H,30,33)(H2,29,31,35)/t13?,14?,15-/m1/s1
InChIKeyYWVHJCKAIMXFBZ-YMAMQOFZSA-N
MW494.49 g/mol
LogP4.56
Rot. Bonds4

About 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea

1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea (PubChem CID 71025690) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
PubChem CID71025690
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
SMILESCC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)NNC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H26F4N4O3/c1-13-4-5-14(2)32(13)22(34)17-8-6-16(7-9-17)15(3)29-23(35)31-30-21(33)18-10-19(24(26,27)28)12-20(25)11-18/h6-15H,4-5H2,1-3H3,(H,30,33)(H2,29,31,35)/t13?,14?,15-/m1/s1
InChIKeyYWVHJCKAIMXFBZ-YMAMQOFZSA-N
XLogP4.56
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 42605950
3-fluoro-N-(1-naphthalen-2-ylethyl)-5-(trifluoromethyl)benzamide
CID 70693309
5-bromo-N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 42606411
3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide
CID 71025757
1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorobenzoyl)amino]urea
CID 86916186
N-[1-(4-propan-2-ylphenyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 43055424
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
3-fluoro-N-(2-methylpiperidin-4-yl)-5-(trifluoromethyl)benzamide
CID 120598564
(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
The IUPAC name of 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea (CID 71025690) is 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea.
What is the SMILES notation for 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
The canonical SMILES for 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea is CC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)NNC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
The InChIKey is YWVHJCKAIMXFBZ-YMAMQOFZSA-N. The full InChI is InChI=1S/C24H26F4N4O3/c1-13-4-5-14(2)32(13)22(34)17-8-6-16(7-9-17)15(3)29-23(35)31-30-21(33)18-10-19(24(26,27)28)12-20(25)11-18/h6-15H,4-5H2,1-3H3,(H,30,33)(H2,29,31,35)/t13?,14?,15-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea?
1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea has a molecular weight of 494.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea is sourced from PubChem (CID 71025690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).