2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide

C40H34Cl3F4N9O2 — CID 87610811

IUPAC2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(C(F)(F)F)c1F.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccnc1Cl
InChIInChI=1S/C21H17ClF4N4O.C19H17Cl2N5O/c22-12-4-5-14-17(10-12)27-11-28-19(14)30-8-6-13(7-9-30)29-20(31)15-2-1-3-16(18(15)23)21(24,25)26;20-12-3-4-14-16(10-12)23-11-24-18(14)26-8-5-13(6-9-26)25-19(27)15-2-1-7-22-17(15)21/h1-5,10-11,13H,6-9H2,(H,29,31);1-4,7,10-11,13H,5-6,8-9H2,(H,25,27)
InChIKeyDKTOHZLCCCMGIA-UHFFFAOYSA-N
MW855.12 g/mol
LogP8.57
Rot. Bonds6

About 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide

2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 87610811) has the molecular formula C40H34Cl3F4N9O2 and a molecular weight of 855.12 g/mol. Its IUPAC name is 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID87610811
Molecular FormulaC40H34Cl3F4N9O2
Molecular Weight855.12 g/mol
Exact Mass853.18
IUPAC Name2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(C(F)(F)F)c1F.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccnc1Cl
InChIInChI=1S/C21H17ClF4N4O.C19H17Cl2N5O/c22-12-4-5-14-17(10-12)27-11-28-19(14)30-8-6-13(7-9-30)29-20(31)15-2-1-3-16(18(15)23)21(24,25)26;20-12-3-4-14-16(10-12)23-11-24-18(14)26-8-5-13(6-9-26)25-19(27)15-2-1-7-22-17(15)21/h1-5,10-11,13H,6-9H2,(H,29,31);1-4,7,10-11,13H,5-6,8-9H2,(H,25,27)
InChIKeyDKTOHZLCCCMGIA-UHFFFAOYSA-N
XLogP8.57
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 87610811) is 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide is O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccc(C(F)(F)F)c1F.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is DKTOHZLCCCMGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O.C19H17Cl2N5O/c22-12-4-5-14-17(10-12)27-11-28-19(14)30-8-6-13(7-9-30)29-20(31)15-2-1-3-16(18(15)23)21(24,25)26;20-12-3-4-14-16(10-12)23-11-24-18(14)26-8-5-13(6-9-26)25-19(27)15-2-1-7-22-17(15)21/h1-5,10-11,13H,6-9H2,(H,29,31);1-4,7,10-11,13H,5-6,8-9H2,(H,25,27).
What are the key properties of 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 855.12 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]pyridine-3-carboxamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87610811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).