1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea

C23H23ClF3N5O — CID 10344983

IUPAC1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cccc2c(C)n1
InChIInChI=1S/C23H23ClF3N5O/c1-13-10-18-17(14(2)29-13)4-3-5-20(18)31-22(33)30-16-6-8-32(9-7-16)21-19(24)11-15(12-28-21)23(25,26)27/h3-5,10-12,16H,6-9H2,1-2H3,(H2,30,31,33)
InChIKeyYBACAEKKRSEHPO-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.71
Rot. Bonds3

About 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea

1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea (PubChem CID 10344983) has the molecular formula C23H23ClF3N5O and a molecular weight of 477.92 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
PubChem CID10344983
Molecular FormulaC23H23ClF3N5O
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cccc2c(C)n1
InChIInChI=1S/C23H23ClF3N5O/c1-13-10-18-17(14(2)29-13)4-3-5-20(18)31-22(33)30-16-6-8-32(9-7-16)21-19(24)11-15(12-28-21)23(25,26)27/h3-5,10-12,16H,6-9H2,1-2H3,(H2,30,31,33)
InChIKeyYBACAEKKRSEHPO-UHFFFAOYSA-N
XLogP5.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea with MolForge

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Related Compounds

N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-quinolin-5-ylurea
CID 71237040
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
1-[7-Amino-3-(2,6-dichlorophenyl)-1,6-naphthyridin-2-yl]-3-ethylurea
CID 5328994
1,6-Naphthyridine 33
CID 5330143
1,6-Naphthyridine 34
CID 5330144
1,6-Naphthyridine 36
CID 5330146

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
The IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea (CID 10344983) is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cccc2c(C)n1.
What is the InChIKey of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
The InChIKey is YBACAEKKRSEHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c1-13-10-18-17(14(2)29-13)4-3-5-20(18)31-22(33)30-16-6-8-32(9-7-16)21-19(24)11-15(12-28-21)23(25,26)27/h3-5,10-12,16H,6-9H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea?
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea has a molecular weight of 477.92 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea is sourced from PubChem (CID 10344983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).