N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide

C45H47F3N8O4 — CID 160590600

IUPACN-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCC(O)CC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCOC[C@H]2C)cc1
InChIInChI=1S/C23H23F3N4O2.C22H24N4O2/c1-14-18(12-16-3-2-8-27-21(16)29-14)22(32)28-13-15-4-5-20(19(11-15)23(24,25)26)30-9-6-17(31)7-10-30;1-15-14-28-11-10-26(15)19-7-5-17(6-8-19)13-24-22(27)20-12-18-4-3-9-23-21(18)25-16(20)2/h2-5,8,11-12,17,31H,6-7,9-10,13H2,1H3,(H,28,32);3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27)/t;15-/m.1/s1
InChIKeyRCYNZXPJDJQVGQ-DYYGGQLPSA-N
MW820.92 g/mol
LogP6.94
Rot. Bonds8

About N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide

N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 160590600) has the molecular formula C45H47F3N8O4 and a molecular weight of 820.92 g/mol. Its IUPAC name is N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide
PubChem CID160590600
Molecular FormulaC45H47F3N8O4
Molecular Weight820.92 g/mol
Exact Mass820.37
IUPAC NameN-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCC(O)CC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCOC[C@H]2C)cc1
InChIInChI=1S/C23H23F3N4O2.C22H24N4O2/c1-14-18(12-16-3-2-8-27-21(16)29-14)22(32)28-13-15-4-5-20(19(11-15)23(24,25)26)30-9-6-17(31)7-10-30;1-15-14-28-11-10-26(15)19-7-5-17(6-8-19)13-24-22(27)20-12-18-4-3-9-23-21(18)25-16(20)2/h2-5,8,11-12,17,31H,6-7,9-10,13H2,1H3,(H,28,32);3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27)/t;15-/m.1/s1
InChIKeyRCYNZXPJDJQVGQ-DYYGGQLPSA-N
XLogP6.94
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide (CID 160590600) is N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide is Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCC(O)CC2)c(C(F)(F)F)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(N2CCOC[C@H]2C)cc1.
What is the InChIKey of N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is RCYNZXPJDJQVGQ-DYYGGQLPSA-N. The full InChI is InChI=1S/C23H23F3N4O2.C22H24N4O2/c1-14-18(12-16-3-2-8-27-21(16)29-14)22(32)28-13-15-4-5-20(19(11-15)23(24,25)26)30-9-6-17(31)7-10-30;1-15-14-28-11-10-26(15)19-7-5-17(6-8-19)13-24-22(27)20-12-18-4-3-9-23-21(18)25-16(20)2/h2-5,8,11-12,17,31H,6-7,9-10,13H2,1H3,(H,28,32);3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27)/t;15-/m.1/s1.
What are the key properties of N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide?
N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 820.92 g/mol, XLogP of 6.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;2-methyl-N-[[4-[(3R)-3-methylmorpholin-4-yl]phenyl]methyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 160590600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).