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

C19H17F6N3O2 — CID 123135758

IUPAC1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)N[C@H]1CCOC1
InChIInChI=1S/C19H17F6N3O2/c20-18(21,22)12-5-3-11(4-6-12)15(28-17(29)27-13-7-9-30-10-13)16-14(19(23,24)25)2-1-8-26-16/h1-6,8,13,15H,7,9-10H2,(H2,27,28,29)/t13-,15?/m0/s1
InChIKeyNQXZXHMBROJCCQ-CFMCSPIPSA-N
MW433.35 g/mol
LogP4.30
Rot. Bonds4

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

1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 123135758) has the molecular formula C19H17F6N3O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID123135758
Molecular FormulaC19H17F6N3O2
Molecular Weight433.35 g/mol
Exact Mass433.12
IUPAC Name1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)N[C@H]1CCOC1
InChIInChI=1S/C19H17F6N3O2/c20-18(21,22)12-5-3-11(4-6-12)15(28-17(29)27-13-7-9-30-10-13)16-14(19(23,24)25)2-1-8-26-16/h1-6,8,13,15H,7,9-10H2,(H2,27,28,29)/t13-,15?/m0/s1
InChIKeyNQXZXHMBROJCCQ-CFMCSPIPSA-N
XLogP4.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 123135758) is 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is O=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)N[C@H]1CCOC1.
What is the InChIKey of 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is NQXZXHMBROJCCQ-CFMCSPIPSA-N. The full InChI is InChI=1S/C19H17F6N3O2/c20-18(21,22)12-5-3-11(4-6-12)15(28-17(29)27-13-7-9-30-10-13)16-14(19(23,24)25)2-1-8-26-16/h1-6,8,13,15H,7,9-10H2,(H2,27,28,29)/t13-,15?/m0/s1.
What are the key properties of 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 433.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-oxolan-3-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 123135758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).