1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid

C30H27Cl3FN3O3 — CID 23532635

IUPAC1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)(C)N1CCC(C(=O)O)(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C30H27Cl3FN3O3/c1-29(2,3)36-13-11-30(12-14-36,28(39)40)24-16-20(18-8-7-17(34)15-23(18)33)19-9-10-25(38)37(27(19)35-24)26-21(31)5-4-6-22(26)32/h4-10,15-16H,11-14H2,1-3H3,(H,39,40)
InChIKeyTXGBDGOVLGMQGE-UHFFFAOYSA-N
MW602.92 g/mol
LogP7.37
Rot. Bonds4

About 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid

1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid (PubChem CID 23532635) has the molecular formula C30H27Cl3FN3O3 and a molecular weight of 602.92 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid
PubChem CID23532635
Molecular FormulaC30H27Cl3FN3O3
Molecular Weight602.92 g/mol
Exact Mass601.11
IUPAC Name1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid
SMILESCC(C)(C)N1CCC(C(=O)O)(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3n2)CC1
InChIInChI=1S/C30H27Cl3FN3O3/c1-29(2,3)36-13-11-30(12-14-36,28(39)40)24-16-20(18-8-7-17(34)15-23(18)33)19-9-10-25(38)37(27(19)35-24)26-21(31)5-4-6-22(26)32/h4-10,15-16H,11-14H2,1-3H3,(H,39,40)
InChIKeyTXGBDGOVLGMQGE-UHFFFAOYSA-N
XLogP7.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.92
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[1-tert-butyl-4-(hydroxymethyl)piperidin-4-yl]-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,8-naphthyridin-2-one;7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,8-naphthyridin-2-one;7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophenyl)-5-(2-fluorophenyl)-1,8-naphthyridin-2-one;7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophenyl)-5-phenyl-1,8-naphthyridin-2-one
CID 159139554
1-tert-butyl-4-[4-(2-chloro-4-phosphanylphenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carbaldehyde
CID 142155938
7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-1,6-naphthyridin-2-one;hydrochloride
CID 173220690
7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophenyl)-5-(3,4-difluorophenyl)quinolin-2-one
CID 23532577
7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-1-(2-chloro-6-methylphenyl)-5-(2,4-difluorophenyl)quinolin-2-one
CID 142155828
7-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-phosphanylphenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
CID 142155881
(2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoic acid
CID 71097203
7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophenyl)-5-(3-phosphanylphenyl)quinolin-2-one
CID 142155920
7-(1-tert-butylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)quinolin-2-one
CID 23532649
2-(1-tert-butylpiperidin-4-yl)-4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridine
CID 91047032
2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid
CID 59639631
propan-2-yl (2S)-2-[3-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]oxypropylamino]-4-methylpentanoate
CID 25017793

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid (CID 23532635) is 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid is CC(C)(C)N1CCC(C(=O)O)(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3n2)CC1.
What is the InChIKey of 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is TXGBDGOVLGMQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3FN3O3/c1-29(2,3)36-13-11-30(12-14-36,28(39)40)24-16-20(18-8-7-17(34)15-23(18)33)19-9-10-25(38)37(27(19)35-24)26-21(31)5-4-6-22(26)32/h4-10,15-16H,11-14H2,1-3H3,(H,39,40).
What are the key properties of 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid?
1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 602.92 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxo-1,8-naphthyridin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23532635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).