2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide

C34H33Cl2F3N6O3 — CID 158020311

IUPAC2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1ccnc(C(F)(F)F)c1.O=C(Nc1ccc([C@@H]2CCCNC2)cc1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C17H17Cl2N3O.C17H16F3N3O2/c18-15-8-13(9-16(19)22-15)17(23)21-14-5-3-11(4-6-14)12-2-1-7-20-10-12;18-17(19,20)15-9-12(5-6-22-15)16(24)23-13-3-1-11(2-4-13)14-10-21-7-8-25-14/h3-6,8-9,12,20H,1-2,7,10H2,(H,21,23);1-6,9,14,21H,7-8,10H2,(H,23,24)/t12-;/m1./s1
InChIKeyFFZDDSHPDCXWAE-UTONKHPSSA-N
MW701.58 g/mol
LogP7.12
Rot. Bonds6

About 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide

2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 158020311) has the molecular formula C34H33Cl2F3N6O3 and a molecular weight of 701.58 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID158020311
Molecular FormulaC34H33Cl2F3N6O3
Molecular Weight701.58 g/mol
Exact Mass700.19
IUPAC Name2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1ccnc(C(F)(F)F)c1.O=C(Nc1ccc([C@@H]2CCCNC2)cc1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C17H17Cl2N3O.C17H16F3N3O2/c18-15-8-13(9-16(19)22-15)17(23)21-14-5-3-11(4-6-14)12-2-1-7-20-10-12;18-17(19,20)15-9-12(5-6-22-15)16(24)23-13-3-1-11(2-4-13)14-10-21-7-8-25-14/h3-6,8-9,12,20H,1-2,7,10H2,(H,21,23);1-6,9,14,21H,7-8,10H2,(H,23,24)/t12-;/m1./s1
InChIKeyFFZDDSHPDCXWAE-UTONKHPSSA-N
XLogP7.12
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.58
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-morpholin-2-ylphenyl)pyridine-2-carboxamide
CID 53251574
6-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 56836054
2-chloro-6-methyl-N-[4-[(2R)-morpholin-2-yl]phenyl]pyridine-4-carboxamide
CID 56836057
6-chloro-N-(4-morpholin-2-ylphenyl)pyridine-3-carboxamide
CID 58315625
N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 66705980
N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 71086682
N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 71086974
2-chloro-6-methyl-N-(4-morpholin-2-ylphenyl)pyridine-4-carboxamide
CID 76416890
2-chloro-N-(4-morpholin-2-ylphenyl)pyridine-4-carboxamide
CID 87320641
2-chloro-6-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridine-4-carboxamide
CID 87321229
6-chloro-N-[4-[(2R)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 87321639
US9840501, Example 107
CID 118485002

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (CID 158020311) is 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is O=C(Nc1ccc(C2CNCCO2)cc1)c1ccnc(C(F)(F)F)c1.O=C(Nc1ccc([C@@H]2CCCNC2)cc1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is FFZDDSHPDCXWAE-UTONKHPSSA-N. The full InChI is InChI=1S/C17H17Cl2N3O.C17H16F3N3O2/c18-15-8-13(9-16(19)22-15)17(23)21-14-5-3-11(4-6-14)12-2-1-7-20-10-12;18-17(19,20)15-9-12(5-6-22-15)16(24)23-13-3-1-11(2-4-13)14-10-21-7-8-25-14/h3-6,8-9,12,20H,1-2,7,10H2,(H,21,23);1-6,9,14,21H,7-8,10H2,(H,23,24)/t12-;/m1./s1.
What are the key properties of 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 701.58 g/mol, XLogP of 7.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-[(3S)-piperidin-3-yl]phenyl]pyridine-4-carboxamide;N-(4-morpholin-2-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 158020311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).