1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

C17H19F2N3O2 — CID 95326792

IUPAC1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCc1ccc(NC(=O)N[C@@H](C)c2cccnc2)cc1OCC(F)F
InChIInChI=1S/C17H19F2N3O2/c1-11-5-6-14(8-15(11)24-10-16(18)19)22-17(23)21-12(2)13-4-3-7-20-9-13/h3-9,12,16H,10H2,1-2H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyWFYIAKPLKCPKAW-LBPRGKRZSA-N
MW335.35 g/mol
LogP3.92
Rot. Bonds6

About 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 95326792) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID95326792
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCc1ccc(NC(=O)N[C@@H](C)c2cccnc2)cc1OCC(F)F
InChIInChI=1S/C17H19F2N3O2/c1-11-5-6-14(8-15(11)24-10-16(18)19)22-17(23)21-12(2)13-4-3-7-20-9-13/h3-9,12,16H,10H2,1-2H3,(H2,21,22,23)/t12-/m0/s1
InChIKeyWFYIAKPLKCPKAW-LBPRGKRZSA-N
XLogP3.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-4-methylphenyl)-3-[(1R)-3-methyl-1-pyridin-3-ylbutyl]urea
CID 125177918
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
2-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoylamino]-N-(2-fluoroethyl)propanamide
CID 122157649
3-methoxy-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 18163096
1-(5-methyl-1,2-oxazol-3-yl)-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94017430
N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-2-(methylamino)acetamide;hydrochloride
CID 119768192
1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 99714676
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
2-amino-N-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-methylpentanamide;hydrochloride
CID 119768212
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
1-[(1S)-1-pyridin-3-ylethyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 99604871
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (CID 95326792) is 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is Cc1ccc(NC(=O)N[C@@H](C)c2cccnc2)cc1OCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is WFYIAKPLKCPKAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-11-5-6-14(8-15(11)24-10-16(18)19)22-17(23)21-12(2)13-4-3-7-20-9-13/h3-9,12,16H,10H2,1-2H3,(H2,21,22,23)/t12-/m0/s1.
What are the key properties of 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 335.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)-4-methylphenyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 95326792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).