[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

C24H16F12N4O4S — CID 153339802

IUPAC[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cnc23)CC1
InChIInChI=1S/C24H16F12N4O4S/c25-20(26,22(29,30)31)21(27,28)23(32,33)45(42)44-15-9-16-18(37-10-15)17(39-11-38-16)12-5-7-40(8-6-12)19(41)13-1-3-14(4-2-13)43-24(34,35)36/h1-4,9-12H,5-8H2
InChIKeyKFEPLRIADPNQHM-UHFFFAOYSA-N
MW684.46 g/mol
LogP6.41
Rot. Bonds8

About [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (PubChem CID 153339802) has the molecular formula C24H16F12N4O4S and a molecular weight of 684.46 g/mol. Its IUPAC name is [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.

Molecular Properties

Compound Name[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
PubChem CID153339802
Molecular FormulaC24H16F12N4O4S
Molecular Weight684.46 g/mol
Exact Mass684.07
IUPAC Name[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cnc23)CC1
InChIInChI=1S/C24H16F12N4O4S/c25-20(26,22(29,30)31)21(27,28)23(32,33)45(42)44-15-9-16-18(37-10-15)17(39-11-38-16)12-5-7-40(8-6-12)19(41)13-1-3-14(4-2-13)43-24(34,35)36/h1-4,9-12H,5-8H2
InChIKeyKFEPLRIADPNQHM-UHFFFAOYSA-N
XLogP6.41
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(7-hydroxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466471
[4-[7-(4-methoxypiperidin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473519
[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
[4-(6-methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155766429
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbaldehyde
CID 139473331
[4-(6-methoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466772
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbonitrile
CID 139466397
N-methyl-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carboxamide
CID 139466585
[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473326
N-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]methanesulfonamide
CID 139466630
[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[5-(trifluoromethoxy)-2-pyridinyl]methanone
CID 139466459
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748701

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The IUPAC name of [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (CID 153339802) is [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.
What is the SMILES notation for [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The canonical SMILES for [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(OS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cnc23)CC1.
What is the InChIKey of [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The InChIKey is KFEPLRIADPNQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F12N4O4S/c25-20(26,22(29,30)31)21(27,28)23(32,33)45(42)44-15-9-16-18(37-10-15)17(39-11-38-16)12-5-7-40(8-6-12)19(41)13-1-3-14(4-2-13)43-24(34,35)36/h1-4,9-12H,5-8H2.
What are the key properties of [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate has a molecular weight of 684.46 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrido[3,2-d]pyrimidin-7-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is sourced from PubChem (CID 153339802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).