1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

C24H21ClF6N4O3 — CID 44525876

IUPAC1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ccnc3cc(Cl)ccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O.C2HF3O2/c23-15-3-6-18-19(13-15)27-10-7-20(18)30-11-8-17(9-12-30)29-21(31)28-16-4-1-14(2-5-16)22(24,25)26;3-2(4,5)1(6)7/h1-7,10,13,17H,8-9,11-12H2,(H2,28,29,31);(H,6,7)
InChIKeyUXCKFEKTGQWCCL-UHFFFAOYSA-N
MW562.90 g/mol
LogP6.33
Rot. Bonds3

About 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44525876) has the molecular formula C24H21ClF6N4O3 and a molecular weight of 562.90 g/mol. Its IUPAC name is 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44525876
Molecular FormulaC24H21ClF6N4O3
Molecular Weight562.90 g/mol
Exact Mass562.12
IUPAC Name1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ccnc3cc(Cl)ccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClF3N4O.C2HF3O2/c23-15-3-6-18-19(13-15)27-10-7-20(18)30-11-8-17(9-12-30)29-21(31)28-16-4-1-14(2-5-16)22(24,25)26;3-2(4,5)1(6)7/h1-7,10,13,17H,8-9,11-12H2,(H2,28,29,31);(H,6,7)
InChIKeyUXCKFEKTGQWCCL-UHFFFAOYSA-N
XLogP6.33
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44525876) is 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ccnc3cc(Cl)ccc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is UXCKFEKTGQWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O.C2HF3O2/c23-15-3-6-18-19(13-15)27-10-7-20(18)30-11-8-17(9-12-30)29-21(31)28-16-4-1-14(2-5-16)22(24,25)26;3-2(4,5)1(6)7/h1-7,10,13,17H,8-9,11-12H2,(H2,28,29,31);(H,6,7).
What are the key properties of 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 562.90 g/mol, XLogP of 6.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).