2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C45H47F5N4O8 — CID 44535963

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(C(C)C)CC3)c2n1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C41H41F5N4O2.C4H6O6/c1-26(2)48-21-19-33(20-22-48)49(24-28-8-10-29(11-9-28)30-12-15-32(16-13-30)41(44,45)46)38(52)25-50-34(17-14-31-5-4-6-36(42)39(31)43)23-37(51)35-18-7-27(3)47-40(35)50;5-1(3(7)8)2(6)4(9)10/h4-13,15-16,18,23,26,33H,14,17,19-22,24-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyWMJNYBQSAOFLOS-LREBCSMRSA-N
MW866.88 g/mol
LogP6.23
Rot. Bonds13

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44535963) has the molecular formula C45H47F5N4O8 and a molecular weight of 866.88 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44535963
Molecular FormulaC45H47F5N4O8
Molecular Weight866.88 g/mol
Exact Mass866.33
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(C(C)C)CC3)c2n1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C41H41F5N4O2.C4H6O6/c1-26(2)48-21-19-33(20-22-48)49(24-28-8-10-29(11-9-28)30-12-15-32(16-13-30)41(44,45)46)38(52)25-50-34(17-14-31-5-4-6-36(42)39(31)43)23-37(51)35-18-7-27(3)47-40(35)50;5-1(3(7)8)2(6)4(9)10/h4-13,15-16,18,23,26,33H,14,17,19-22,24-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyWMJNYBQSAOFLOS-LREBCSMRSA-N
XLogP6.23
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.88
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44535963) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is Cc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(C(C)C)CC3)c2n1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is WMJNYBQSAOFLOS-LREBCSMRSA-N. The full InChI is InChI=1S/C41H41F5N4O2.C4H6O6/c1-26(2)48-21-19-33(20-22-48)49(24-28-8-10-29(11-9-28)30-12-15-32(16-13-30)41(44,45)46)38(52)25-50-34(17-14-31-5-4-6-36(42)39(31)43)23-37(51)35-18-7-27(3)47-40(35)50;5-1(3(7)8)2(6)4(9)10/h4-13,15-16,18,23,26,33H,14,17,19-22,24-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 866.88 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44535963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).