1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea

C26H28ClF3N4O3 — CID 118293364

IUPAC1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
SMILESCCN(CC)CCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C26H28ClF3N4O3/c1-3-34(4-2)13-14-36-24-16-22(27)21(26(28,29)30)15-23(24)33-25(35)32-17-18-5-7-19(8-6-18)37-20-9-11-31-12-10-20/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,32,33,35)
InChIKeyMZXDPRKRSAWFDX-UHFFFAOYSA-N
MW536.98 g/mol
LogP6.59
Rot. Bonds11

About 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea

1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea (PubChem CID 118293364) has the molecular formula C26H28ClF3N4O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
PubChem CID118293364
Molecular FormulaC26H28ClF3N4O3
Molecular Weight536.98 g/mol
Exact Mass536.18
IUPAC Name1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
SMILESCCN(CC)CCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C26H28ClF3N4O3/c1-3-34(4-2)13-14-36-24-16-22(27)21(26(28,29)30)15-23(24)33-25(35)32-17-18-5-7-19(8-6-18)37-20-9-11-31-12-10-20/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,32,33,35)
InChIKeyMZXDPRKRSAWFDX-UHFFFAOYSA-N
XLogP6.59
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea with MolForge

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Related Compounds

4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293269
1-[(4-pyridin-4-yloxyphenyl)methyl]-3-(2,4,5-trichlorophenyl)urea
CID 73387943
1-(3-chloro-4-methoxyphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388284
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 13342513
1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299
1-(3-chlorophenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 10020988
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320
4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
CID 71247406
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
The IUPAC name of 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea (CID 118293364) is 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea is CCN(CC)CCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
The InChIKey is MZXDPRKRSAWFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O3/c1-3-34(4-2)13-14-36-24-16-22(27)21(26(28,29)30)15-23(24)33-25(35)32-17-18-5-7-19(8-6-18)37-20-9-11-31-12-10-20/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea?
1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea has a molecular weight of 536.98 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea is sourced from PubChem (CID 118293364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).