1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea

C20H25ClF3N3O — CID 3217256

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC2CCC(C1)N2C1CCCC1
InChIInChI=1S/C20H25ClF3N3O/c21-18-8-5-12(11-17(18)20(22,23)24)25-19(28)26-13-9-15-6-7-16(10-13)27(15)14-3-1-2-4-14/h5,8,11,13-16H,1-4,6-7,9-10H2,(H2,25,26,28)
InChIKeyPCWHTYQLARQJBV-UHFFFAOYSA-N
MW415.89 g/mol
LogP5.42
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea (PubChem CID 3217256) has the molecular formula C20H25ClF3N3O and a molecular weight of 415.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea
PubChem CID3217256
Molecular FormulaC20H25ClF3N3O
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC2CCC(C1)N2C1CCCC1
InChIInChI=1S/C20H25ClF3N3O/c21-18-8-5-12(11-17(18)20(22,23)24)25-19(28)26-13-9-15-6-7-16(10-13)27(15)14-3-1-2-4-14/h5,8,11,13-16H,1-4,6-7,9-10H2,(H2,25,26,28)
InChIKeyPCWHTYQLARQJBV-UHFFFAOYSA-N
XLogP5.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea (CID 3217256) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC2CCC(C1)N2C1CCCC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea?
The InChIKey is PCWHTYQLARQJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N3O/c21-18-8-5-12(11-17(18)20(22,23)24)25-19(28)26-13-9-15-6-7-16(10-13)27(15)14-3-1-2-4-14/h5,8,11,13-16H,1-4,6-7,9-10H2,(H2,25,26,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea has a molecular weight of 415.89 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)urea is sourced from PubChem (CID 3217256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).