1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea

C25H27Cl2F6N3O2 — CID 23567426

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESCOCC1CCCN1CCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27Cl2F6N3O2/c1-38-14-20-3-2-7-36(20)8-6-16(15-4-5-21(26)22(27)9-15)13-34-23(37)35-19-11-17(24(28,29)30)10-18(12-19)25(31,32)33/h4-5,9-12,16,20H,2-3,6-8,13-14H2,1H3,(H2,34,35,37)
InChIKeyWWRIGNISDGFLNU-UHFFFAOYSA-N
MW586.40 g/mol
LogP7.44
Rot. Bonds9

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea (PubChem CID 23567426) has the molecular formula C25H27Cl2F6N3O2 and a molecular weight of 586.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea
PubChem CID23567426
Molecular FormulaC25H27Cl2F6N3O2
Molecular Weight586.40 g/mol
Exact Mass585.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESCOCC1CCCN1CCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27Cl2F6N3O2/c1-38-14-20-3-2-7-36(20)8-6-16(15-4-5-21(26)22(27)9-15)13-34-23(37)35-19-11-17(24(28,29)30)10-18(12-19)25(31,32)33/h4-5,9-12,16,20H,2-3,6-8,13-14H2,1H3,(H2,34,35,37)
InChIKeyWWRIGNISDGFLNU-UHFFFAOYSA-N
XLogP7.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.40
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea (CID 23567426) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea is COCC1CCCN1CCC(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea?
The InChIKey is WWRIGNISDGFLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F6N3O2/c1-38-14-20-3-2-7-36(20)8-6-16(15-4-5-21(26)22(27)9-15)13-34-23(37)35-19-11-17(24(28,29)30)10-18(12-19)25(31,32)33/h4-5,9-12,16,20H,2-3,6-8,13-14H2,1H3,(H2,34,35,37).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea has a molecular weight of 586.40 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[2-(methoxymethyl)pyrrolidin-1-yl]butyl]urea is sourced from PubChem (CID 23567426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).