1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea

C21H21F3N6O — CID 10002770

IUPAC1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
SMILESCc1nccc2c(NC(=O)NC3CCN(c4ccnc(C(F)(F)F)n4)CC3)cccc12
InChIInChI=1S/C21H21F3N6O/c1-13-15-3-2-4-17(16(15)5-9-25-13)28-20(31)27-14-7-11-30(12-8-14)18-6-10-26-19(29-18)21(22,23)24/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,27,28,31)
InChIKeyZFVBJHPDHWOXTM-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.14
Rot. Bonds3

About 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea

1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea (PubChem CID 10002770) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
PubChem CID10002770
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
SMILESCc1nccc2c(NC(=O)NC3CCN(c4ccnc(C(F)(F)F)n4)CC3)cccc12
InChIInChI=1S/C21H21F3N6O/c1-13-15-3-2-4-17(16(15)5-9-25-13)28-20(31)27-14-7-11-30(12-8-14)18-6-10-26-19(29-18)21(22,23)24/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,27,28,31)
InChIKeyZFVBJHPDHWOXTM-UHFFFAOYSA-N
XLogP4.14
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylisoquinolin-5-yl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10069618
1-(1-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10387136
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(1,3-dimethylisoquinolin-5-yl)urea
CID 10344983
1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 10366119
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]urea
CID 71923731
1-(1-chloroisoquinolin-5-yl)-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 71513609
1-(3-methylisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
CID 10250441
1-[1-(3-methylphenyl)pyrrolidin-3-yl]-3-naphthalen-1-ylurea
CID 22327579
1-(4-chloro-2-fluorophenyl)-N-(1-methylisoquinolin-5-yl)piperidine-4-carboxamide
CID 11560343
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
N-(1-methylisoquinolin-5-yl)oxolane-2-carboxamide
CID 154789089

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea (CID 10002770) is 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea is Cc1nccc2c(NC(=O)NC3CCN(c4ccnc(C(F)(F)F)n4)CC3)cccc12.
What is the InChIKey of 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The InChIKey is ZFVBJHPDHWOXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-13-15-3-2-4-17(16(15)5-9-25-13)28-20(31)27-14-7-11-30(12-8-14)18-6-10-26-19(29-18)21(22,23)24/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,27,28,31).
What are the key properties of 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea has a molecular weight of 430.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 10002770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).