4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine

C21H21F3N4O — CID 141369949

IUPAC4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine
SMILESCn1cc(C(F)(F)F)c(-c2ccc(-c3cccc(CN4CCOCC4)c3)nc2)n1
InChIInChI=1S/C21H21F3N4O/c1-27-14-18(21(22,23)24)20(26-27)17-5-6-19(25-12-17)16-4-2-3-15(11-16)13-28-7-9-29-10-8-28/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyKFSFLAHYJMOZSQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.00
Rot. Bonds4

About 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine

4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine (PubChem CID 141369949) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine
PubChem CID141369949
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine
SMILESCn1cc(C(F)(F)F)c(-c2ccc(-c3cccc(CN4CCOCC4)c3)nc2)n1
InChIInChI=1S/C21H21F3N4O/c1-27-14-18(21(22,23)24)20(26-27)17-5-6-19(25-12-17)16-4-2-3-15(11-16)13-28-7-9-29-10-8-28/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyKFSFLAHYJMOZSQ-UHFFFAOYSA-N
XLogP4.00
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine (CID 141369949) is 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine is Cn1cc(C(F)(F)F)c(-c2ccc(-c3cccc(CN4CCOCC4)c3)nc2)n1.
What is the InChIKey of 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine?
The InChIKey is KFSFLAHYJMOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-27-14-18(21(22,23)24)20(26-27)17-5-6-19(25-12-17)16-4-2-3-15(11-16)13-28-7-9-29-10-8-28/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine?
4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine has a molecular weight of 402.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-2-pyridinyl]phenyl]methyl]morpholine is sourced from PubChem (CID 141369949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).