1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C25H23F6N3O3 — CID 71487310

IUPAC1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCOc1cccc(CCNC(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1OC
InChIInChI=1S/C25H23F6N3O3/c1-36-19-7-3-5-16(22(19)37-2)12-14-33-23(35)34-20(15-8-10-17(11-9-15)24(26,27)28)21-18(25(29,30)31)6-4-13-32-21/h3-11,13,20H,12,14H2,1-2H3,(H2,33,34,35)/t20-/m0/s1
InChIKeyIHBGHHISRVRJAK-FQEVSTJZSA-N
MW527.47 g/mol
LogP5.77
Rot. Bonds8

About 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 71487310) has the molecular formula C25H23F6N3O3 and a molecular weight of 527.47 g/mol. Its IUPAC name is 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID71487310
Molecular FormulaC25H23F6N3O3
Molecular Weight527.47 g/mol
Exact Mass527.16
IUPAC Name1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCOc1cccc(CCNC(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1OC
InChIInChI=1S/C25H23F6N3O3/c1-36-19-7-3-5-16(22(19)37-2)12-14-33-23(35)34-20(15-8-10-17(11-9-15)24(26,27)28)21-18(25(29,30)31)6-4-13-32-21/h3-11,13,20H,12,14H2,1-2H3,(H2,33,34,35)/t20-/m0/s1
InChIKeyIHBGHHISRVRJAK-FQEVSTJZSA-N
XLogP5.77
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 71487310) is 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is COc1cccc(CCNC(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)c1OC.
What is the InChIKey of 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is IHBGHHISRVRJAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23F6N3O3/c1-36-19-7-3-5-16(22(19)37-2)12-14-33-23(35)34-20(15-8-10-17(11-9-15)24(26,27)28)21-18(25(29,30)31)6-4-13-32-21/h3-11,13,20H,12,14H2,1-2H3,(H2,33,34,35)/t20-/m0/s1.
What are the key properties of 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 527.47 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethoxyphenyl)ethyl]-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 71487310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).