(2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone

C23H20ClF4N5O — CID 86342005

IUPAC(2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCN(C(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C23H20ClF4N5O/c1-13-30-19(11-21(31-13)32-20-9-15(6-7-29-20)23(26,27)28)14-3-2-8-33(12-14)22(34)17-5-4-16(25)10-18(17)24/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,29,30,31,32)
InChIKeyGBXXSSGPRAFUOR-UHFFFAOYSA-N
MW493.89 g/mol
LogP5.75
Rot. Bonds4

About (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 86342005) has the molecular formula C23H20ClF4N5O and a molecular weight of 493.89 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID86342005
Molecular FormulaC23H20ClF4N5O
Molecular Weight493.89 g/mol
Exact Mass493.13
IUPAC Name(2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCN(C(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C23H20ClF4N5O/c1-13-30-19(11-21(31-13)32-20-9-15(6-7-29-20)23(26,27)28)14-3-2-8-33(12-14)22(34)17-5-4-16(25)10-18(17)24/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,29,30,31,32)
InChIKeyGBXXSSGPRAFUOR-UHFFFAOYSA-N
XLogP5.75
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.89
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 86342005) is (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCN(C(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is GBXXSSGPRAFUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N5O/c1-13-30-19(11-21(31-13)32-20-9-15(6-7-29-20)23(26,27)28)14-3-2-8-33(12-14)22(34)17-5-4-16(25)10-18(17)24/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,29,30,31,32).
What are the key properties of (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 493.89 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[3-[2-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 86342005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).