1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C18H19F4N3O3 — CID 171787411

IUPAC1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCOc1ccc([C@H](CF)NC(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C18H19F4N3O3/c1-27-14-4-2-13(3-5-14)15(9-19)25-17(26)24-10-12-6-7-23-16(8-12)28-11-18(20,21)22/h2-8,15H,9-11H2,1H3,(H2,24,25,26)/t15-/m0/s1
InChIKeyIQKHAEGSGPTSAQ-HNNXBMFYSA-N
MW401.36 g/mol
LogP3.54
Rot. Bonds8

About 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 171787411) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
PubChem CID171787411
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCOc1ccc([C@H](CF)NC(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1
InChIInChI=1S/C18H19F4N3O3/c1-27-14-4-2-13(3-5-14)15(9-19)25-17(26)24-10-12-6-7-23-16(8-12)28-11-18(20,21)22/h2-8,15H,9-11H2,1H3,(H2,24,25,26)/t15-/m0/s1
InChIKeyIQKHAEGSGPTSAQ-HNNXBMFYSA-N
XLogP3.54
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

ethane;1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]urea
CID 171787255
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-[1-(furan-2-yl)propan-2-yl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 55747068
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 170431035
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
methyl 3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoylamino]benzoate
CID 47040078
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
4-(4-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111242245
3,4-dimethoxy-N-[2-oxo-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]ethyl]benzamide
CID 55694149

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 171787411) is 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is COc1ccc([C@H](CF)NC(=O)NCc2ccnc(OCC(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is IQKHAEGSGPTSAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19F4N3O3/c1-27-14-4-2-13(3-5-14)15(9-19)25-17(26)24-10-12-6-7-23-16(8-12)28-11-18(20,21)22/h2-8,15H,9-11H2,1H3,(H2,24,25,26)/t15-/m0/s1.
What are the key properties of 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 401.36 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 171787411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).