1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C22H24F6N6O — CID 86342481

IUPAC1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(C(F)(F)F)C3)n2)CC1
InChIInChI=1S/C22H24F6N6O/c1-13(35)33-7-3-14(4-8-33)17-11-19(31-18-10-15(2-6-29-18)21(23,24)25)32-20(30-17)34-9-5-16(12-34)22(26,27)28/h2,6,10-11,14,16H,3-5,7-9,12H2,1H3,(H,29,30,31,32)
InChIKeyNPKYRSZHFHBEGM-UHFFFAOYSA-N
MW502.46 g/mol
LogP4.75
Rot. Bonds4

About 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 86342481) has the molecular formula C22H24F6N6O and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID86342481
Molecular FormulaC22H24F6N6O
Molecular Weight502.46 g/mol
Exact Mass502.19
IUPAC Name1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(C(F)(F)F)C3)n2)CC1
InChIInChI=1S/C22H24F6N6O/c1-13(35)33-7-3-14(4-8-33)17-11-19(31-18-10-15(2-6-29-18)21(23,24)25)32-20(30-17)34-9-5-16(12-34)22(26,27)28/h2,6,10-11,14,16H,3-5,7-9,12H2,1H3,(H,29,30,31,32)
InChIKeyNPKYRSZHFHBEGM-UHFFFAOYSA-N
XLogP4.75
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 86342481) is 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(C(F)(F)F)C3)n2)CC1.
What is the InChIKey of 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is NPKYRSZHFHBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O/c1-13(35)33-7-3-14(4-8-33)17-11-19(31-18-10-15(2-6-29-18)21(23,24)25)32-20(30-17)34-9-5-16(12-34)22(26,27)28/h2,6,10-11,14,16H,3-5,7-9,12H2,1H3,(H,29,30,31,32).
What are the key properties of 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 502.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86342481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).