1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea

C22H21F3N4O — CID 71144426

IUPAC1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
SMILESCCCc1cccnc1[C@@H](NC(=O)Nc1cccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O/c1-2-5-15-6-3-13-27-19(15)20(16-8-10-17(11-9-16)22(23,24)25)29-21(30)28-18-7-4-12-26-14-18/h3-4,6-14,20H,2,5H2,1H3,(H2,28,29,30)/t20-/m0/s1
InChIKeyZFOQAHHEHRPFFA-FQEVSTJZSA-N
MW414.43 g/mol
LogP5.36
Rot. Bonds6

About 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea

1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea (PubChem CID 71144426) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
PubChem CID71144426
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
SMILESCCCc1cccnc1[C@@H](NC(=O)Nc1cccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O/c1-2-5-15-6-3-13-27-19(15)20(16-8-10-17(11-9-16)22(23,24)25)29-21(30)28-18-7-4-12-26-14-18/h3-4,6-14,20H,2,5H2,1H3,(H2,28,29,30)/t20-/m0/s1
InChIKeyZFOQAHHEHRPFFA-FQEVSTJZSA-N
XLogP5.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-[4-(fluoromethyl)phenyl]-(3-propyl-2-pyridinyl)methyl]-3-pyridin-3-ylurea
CID 90278625
1-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144582
1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 89311069
ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
CID 123639667
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144450
ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310785
1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310502
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 89310504
methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 159164409
1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea
CID 71144811
1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 159774155

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea (CID 71144426) is 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea is CCCc1cccnc1[C@@H](NC(=O)Nc1cccnc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The InChIKey is ZFOQAHHEHRPFFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-2-5-15-6-3-13-27-19(15)20(16-8-10-17(11-9-16)22(23,24)25)29-21(30)28-18-7-4-12-26-14-18/h3-4,6-14,20H,2,5H2,1H3,(H2,28,29,30)/t20-/m0/s1.
What are the key properties of 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea has a molecular weight of 414.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 71144426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).