1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea

C15H18F5N3O3 — CID 168892643

IUPAC1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
SMILESC[C@H](O)C(NC(=O)NC1CC(C(F)(F)F)C1)c1ccnc(OC(F)F)c1
InChIInChI=1S/C15H18F5N3O3/c1-7(24)12(8-2-3-21-11(4-8)26-13(16)17)23-14(25)22-10-5-9(6-10)15(18,19)20/h2-4,7,9-10,12-13,24H,5-6H2,1H3,(H2,22,23,25)/t7-,9?,10?,12?/m0/s1
InChIKeyXKYGIVNIWMBYOH-GEKAPWELSA-N
MW383.32 g/mol
LogP2.74
Rot. Bonds6

About 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea

1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea (PubChem CID 168892643) has the molecular formula C15H18F5N3O3 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
PubChem CID168892643
Molecular FormulaC15H18F5N3O3
Molecular Weight383.32 g/mol
Exact Mass383.13
IUPAC Name1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
SMILESC[C@H](O)C(NC(=O)NC1CC(C(F)(F)F)C1)c1ccnc(OC(F)F)c1
InChIInChI=1S/C15H18F5N3O3/c1-7(24)12(8-2-3-21-11(4-8)26-13(16)17)23-14(25)22-10-5-9(6-10)15(18,19)20/h2-4,7,9-10,12-13,24H,5-6H2,1H3,(H2,22,23,25)/t7-,9?,10?,12?/m0/s1
InChIKeyXKYGIVNIWMBYOH-GEKAPWELSA-N
XLogP2.74
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
The IUPAC name of 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea (CID 168892643) is 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea.
What is the SMILES notation for 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
The canonical SMILES for 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea is C[C@H](O)C(NC(=O)NC1CC(C(F)(F)F)C1)c1ccnc(OC(F)F)c1.
What is the InChIKey of 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
The InChIKey is XKYGIVNIWMBYOH-GEKAPWELSA-N. The full InChI is InChI=1S/C15H18F5N3O3/c1-7(24)12(8-2-3-21-11(4-8)26-13(16)17)23-14(25)22-10-5-9(6-10)15(18,19)20/h2-4,7,9-10,12-13,24H,5-6H2,1H3,(H2,22,23,25)/t7-,9?,10?,12?/m0/s1.
What are the key properties of 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea has a molecular weight of 383.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-(difluoromethoxy)-4-pyridinyl]-2-hydroxypropyl]-3-[3-(trifluoromethyl)cyclobutyl]urea is sourced from PubChem (CID 168892643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).