4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

C30H35F5N6O — CID 58228073

IUPAC4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESCC(C)N1CCN(c2ccc3c(C(=O)CCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1
InChIInChI=1S/C30H35F5N6O/c1-20(2)39-14-16-41(17-15-39)27-9-6-22-23(4-3-5-24(22)38-27)26(42)8-7-25(40-12-10-29(31,32)11-13-40)21-18-36-28(37-19-21)30(33,34)35/h3-6,9,18-20,25H,7-8,10-17H2,1-2H3
InChIKeyVMQJFEBWJFEQSZ-UHFFFAOYSA-N
MW590.64 g/mol
LogP6.01
Rot. Bonds8

About 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (PubChem CID 58228073) has the molecular formula C30H35F5N6O and a molecular weight of 590.64 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
PubChem CID58228073
Molecular FormulaC30H35F5N6O
Molecular Weight590.64 g/mol
Exact Mass590.28
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESCC(C)N1CCN(c2ccc3c(C(=O)CCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1
InChIInChI=1S/C30H35F5N6O/c1-20(2)39-14-16-41(17-15-39)27-9-6-22-23(4-3-5-24(22)38-27)26(42)8-7-25(40-12-10-29(31,32)11-13-40)21-18-36-28(37-19-21)30(33,34)35/h3-6,9,18-20,25H,7-8,10-17H2,1-2H3
InChIKeyVMQJFEBWJFEQSZ-UHFFFAOYSA-N
XLogP6.01
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
CID 58228407
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228250
N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
CID 58228049
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
CID 58228206
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 76709189
4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one
CID 58228399
2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228332
2-[(3S)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228319
N-[(2S)-2-(dimethylamino)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-piperazin-1-ylquinoline-5-carboxamide
CID 143883857
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
CID 88954231

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (CID 58228073) is 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is CC(C)N1CCN(c2ccc3c(C(=O)CCC(c4cnc(C(F)(F)F)nc4)N4CCC(F)(F)CC4)cccc3n2)CC1.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The InChIKey is VMQJFEBWJFEQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5N6O/c1-20(2)39-14-16-41(17-15-39)27-9-6-22-23(4-3-5-24(22)38-27)26(42)8-7-25(40-12-10-29(31,32)11-13-40)21-18-36-28(37-19-21)30(33,34)35/h3-6,9,18-20,25H,7-8,10-17H2,1-2H3.
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one has a molecular weight of 590.64 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-1-[2-(4-propan-2-ylpiperazin-1-yl)quinolin-5-yl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 58228073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).