1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea

C16H20F3N5O2 — CID 97435717

IUPAC1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)N[C@H](C)c1ncnn1CC
InChIInChI=1S/C16H20F3N5O2/c1-4-24-14(20-9-21-24)10(3)22-15(25)23-12-8-11(16(17,18)19)6-7-13(12)26-5-2/h6-10H,4-5H2,1-3H3,(H2,22,23,25)/t10-/m1/s1
InChIKeyNKCRJPWBOWVBBR-SNVBAGLBSA-N
MW371.36 g/mol
LogP3.60
Rot. Bonds6

About 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 97435717) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID97435717
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)N[C@H](C)c1ncnn1CC
InChIInChI=1S/C16H20F3N5O2/c1-4-24-14(20-9-21-24)10(3)22-15(25)23-12-8-11(16(17,18)19)6-7-13(12)26-5-2/h6-10H,4-5H2,1-3H3,(H2,22,23,25)/t10-/m1/s1
InChIKeyNKCRJPWBOWVBBR-SNVBAGLBSA-N
XLogP3.60
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 60586531
1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221857
2-[[2-ethoxy-5-(trifluoromethyl)phenyl]carbamoylamino]-N-(2-methylpropyl)acetamide
CID 49280392
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47749828
1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
CID 125169465
2-chloro-N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 698335
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
CID 97453184
1-(1-ethyltriazol-4-yl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454722
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111474249
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443
2-acetamido-N-[2-propoxy-5-(trifluoromethyl)phenyl]propanamide
CID 78777880

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea (CID 97435717) is 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea is CCOc1ccc(C(F)(F)F)cc1NC(=O)N[C@H](C)c1ncnn1CC.
What is the InChIKey of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is NKCRJPWBOWVBBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c1-4-24-14(20-9-21-24)10(3)22-15(25)23-12-8-11(16(17,18)19)6-7-13(12)26-5-2/h6-10H,4-5H2,1-3H3,(H2,22,23,25)/t10-/m1/s1.
What are the key properties of 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 371.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97435717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).