1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C17H24F3N3O3 — CID 52511042

IUPAC1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c(OC)c1
InChIInChI=1S/C17H24F3N3O3/c1-25-14-4-3-12(15(9-14)26-2)5-7-21-16(24)22-13-6-8-23(10-13)11-17(18,19)20/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyXVQJVZFPCYAXSV-CYBMUJFWSA-N
MW375.39 g/mol
LogP2.18
Rot. Bonds7

About 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 52511042) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID52511042
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOc1ccc(CCNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c(OC)c1
InChIInChI=1S/C17H24F3N3O3/c1-25-14-4-3-12(15(9-14)26-2)5-7-21-16(24)22-13-6-8-23(10-13)11-17(18,19)20/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyXVQJVZFPCYAXSV-CYBMUJFWSA-N
XLogP2.18
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 119107078
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134865
1-(4-methoxyphenyl)-5-oxo-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
CID 49059492
3-methoxy-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111915458
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111296608
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905
2-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368140
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111578030
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48955806
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914845
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 52511042) is 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COc1ccc(CCNC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is XVQJVZFPCYAXSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-25-14-4-3-12(15(9-14)26-2)5-7-21-16(24)22-13-6-8-23(10-13)11-17(18,19)20/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,21,22,24)/t13-/m1/s1.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 375.39 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 52511042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).