1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea

C30H31Cl2F6N3O4 — CID 23567438

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea
SMILESCOc1cc(CN(C)CCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C30H31Cl2F6N3O4/c1-41(16-17-9-25(43-2)27(45-4)26(10-17)44-3)8-7-19(18-5-6-23(31)24(32)11-18)15-39-28(42)40-22-13-20(29(33,34)35)12-21(14-22)30(36,37)38/h5-6,9-14,19H,7-8,15-16H2,1-4H3,(H2,39,40,42)
InChIKeyXWVMXQMBJMYGNI-UHFFFAOYSA-N
MW682.49 g/mol
LogP8.48
Rot. Bonds12

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea (PubChem CID 23567438) has the molecular formula C30H31Cl2F6N3O4 and a molecular weight of 682.49 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea
PubChem CID23567438
Molecular FormulaC30H31Cl2F6N3O4
Molecular Weight682.49 g/mol
Exact Mass681.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea
SMILESCOc1cc(CN(C)CCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C30H31Cl2F6N3O4/c1-41(16-17-9-25(43-2)27(45-4)26(10-17)44-3)8-7-19(18-5-6-23(31)24(32)11-18)15-39-28(42)40-22-13-20(29(33,34)35)12-21(14-22)30(36,37)38/h5-6,9-14,19H,7-8,15-16H2,1-4H3,(H2,39,40,42)
InChIKeyXWVMXQMBJMYGNI-UHFFFAOYSA-N
XLogP8.48
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.49
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea (CID 23567438) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea is COc1cc(CN(C)CCC(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea?
The InChIKey is XWVMXQMBJMYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F6N3O4/c1-41(16-17-9-25(43-2)27(45-4)26(10-17)44-3)8-7-19(18-5-6-23(31)24(32)11-18)15-39-28(42)40-22-13-20(29(33,34)35)12-21(14-22)30(36,37)38/h5-6,9-14,19H,7-8,15-16H2,1-4H3,(H2,39,40,42).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea has a molecular weight of 682.49 g/mol, XLogP of 8.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea is sourced from PubChem (CID 23567438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).