1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C20H21F6N3O — CID 89310502

IUPAC1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCC(C)[C@H](C)NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C20H21F6N3O/c1-11(2)12(3)28-18(30)29-16(13-6-8-14(9-7-13)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-12,16H,1-3H3,(H2,28,29,30)/t12-,16?/m0/s1
InChIKeyKXRPKGLFQYCJCO-HKALDPMFSA-N
MW433.40 g/mol
LogP5.55
Rot. Bonds5

About 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 89310502) has the molecular formula C20H21F6N3O and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID89310502
Molecular FormulaC20H21F6N3O
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC Name1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCC(C)[C@H](C)NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C20H21F6N3O/c1-11(2)12(3)28-18(30)29-16(13-6-8-14(9-7-13)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-12,16H,1-3H3,(H2,28,29,30)/t12-,16?/m0/s1
InChIKeyKXRPKGLFQYCJCO-HKALDPMFSA-N
XLogP5.55
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 89310502) is 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is CC(C)[C@H](C)NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is KXRPKGLFQYCJCO-HKALDPMFSA-N. The full InChI is InChI=1S/C20H21F6N3O/c1-11(2)12(3)28-18(30)29-16(13-6-8-14(9-7-13)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-12,16H,1-3H3,(H2,28,29,30)/t12-,16?/m0/s1.
What are the key properties of 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 433.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 89310502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).