N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide

C18H18F6N4O2 — CID 1485598

IUPACN-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(C(F)(F)F)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1N1CCOCC1
InChIInChI=1S/C18H18F6N4O2/c1-27-16(28-6-8-30-9-7-28)13(14(26-27)18(22,23)24)10-25-15(29)11-2-4-12(5-3-11)17(19,20)21/h2-5H,6-10H2,1H3,(H,25,29)
InChIKeyBXGRJWBBIXQISX-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.22
Rot. Bonds4

About N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 1485598) has the molecular formula C18H18F6N4O2 and a molecular weight of 436.36 g/mol. Its IUPAC name is N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID1485598
Molecular FormulaC18H18F6N4O2
Molecular Weight436.36 g/mol
Exact Mass436.13
IUPAC NameN-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(C(F)(F)F)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1N1CCOCC1
InChIInChI=1S/C18H18F6N4O2/c1-27-16(28-6-8-30-9-7-28)13(14(26-27)18(22,23)24)10-25-15(29)11-2-4-12(5-3-11)17(19,20)21/h2-5H,6-10H2,1H3,(H,25,29)
InChIKeyBXGRJWBBIXQISX-UHFFFAOYSA-N
XLogP3.22
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 1485598) is N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide is Cn1nc(C(F)(F)F)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1N1CCOCC1.
What is the InChIKey of N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BXGRJWBBIXQISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O2/c1-27-16(28-6-8-30-9-7-28)13(14(26-27)18(22,23)24)10-25-15(29)11-2-4-12(5-3-11)17(19,20)21/h2-5H,6-10H2,1H3,(H,25,29).
What are the key properties of N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 436.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 1485598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).