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

C20H21F4N3O2 — CID 90350400

IUPAC1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea
SMILESO=C(NC1CCCOC1)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C20H21F4N3O2/c21-11-13-5-7-14(8-6-13)17(18-16(20(22,23)24)4-1-9-25-18)27-19(28)26-15-3-2-10-29-12-15/h1,4-9,15,17H,2-3,10-12H2,(H2,26,27,28)/t15?,17-/m0/s1
InChIKeyVRFLYMWVSGPJNB-LWKPJOBUSA-N
MW411.40 g/mol
LogP4.14
Rot. Bonds5

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

1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea (PubChem CID 90350400) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea.

Molecular Properties

Compound Name1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea
PubChem CID90350400
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea
SMILESO=C(NC1CCCOC1)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C20H21F4N3O2/c21-11-13-5-7-14(8-6-13)17(18-16(20(22,23)24)4-1-9-25-18)27-19(28)26-15-3-2-10-29-12-15/h1,4-9,15,17H,2-3,10-12H2,(H2,26,27,28)/t15?,17-/m0/s1
InChIKeyVRFLYMWVSGPJNB-LWKPJOBUSA-N
XLogP4.14
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea?
The IUPAC name of 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea (CID 90350400) is 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea.
What is the SMILES notation for 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea?
The canonical SMILES for 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea is O=C(NC1CCCOC1)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea?
The InChIKey is VRFLYMWVSGPJNB-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c21-11-13-5-7-14(8-6-13)17(18-16(20(22,23)24)4-1-9-25-18)27-19(28)26-15-3-2-10-29-12-15/h1,4-9,15,17H,2-3,10-12H2,(H2,26,27,28)/t15?,17-/m0/s1.
What are the key properties of 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea?
1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea has a molecular weight of 411.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(oxan-3-yl)urea is sourced from PubChem (CID 90350400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).