7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

C33H37F5N8O3 — CID 52915150

IUPAC7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESCC(C)(C)Nc1nc(NC(C)(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1
InChIInChI=1S/C33H37F5N8O3/c1-31(2,3)42-28-39-29(43-32(4,5)6)41-30(40-28)45-13-11-44(12-14-45)25-22(34)15-20-24(23(25)35)46(17-21(26(20)47)27(48)49)16-18-7-9-19(10-8-18)33(36,37)38/h7-10,15,17H,11-14,16H2,1-6H3,(H,48,49)(H2,39,40,41,42,43)
InChIKeyZHHMOMIROZTTME-UHFFFAOYSA-N
MW688.70 g/mol
LogP5.98
Rot. Bonds7

About 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 52915150) has the molecular formula C33H37F5N8O3 and a molecular weight of 688.70 g/mol. Its IUPAC name is 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
PubChem CID52915150
Molecular FormulaC33H37F5N8O3
Molecular Weight688.70 g/mol
Exact Mass688.29
IUPAC Name7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESCC(C)(C)Nc1nc(NC(C)(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1
InChIInChI=1S/C33H37F5N8O3/c1-31(2,3)42-28-39-29(43-32(4,5)6)41-30(40-28)45-13-11-44(12-14-45)25-22(34)15-20-24(23(25)35)46(17-21(26(20)47)27(48)49)16-18-7-9-19(10-8-18)33(36,37)38/h7-10,15,17H,11-14,16H2,1-6H3,(H,48,49)(H2,39,40,41,42,43)
InChIKeyZHHMOMIROZTTME-UHFFFAOYSA-N
XLogP5.98
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 134088732
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
6,8-difluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxylic acid
CID 22406653
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 90670368
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 134603981

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (CID 52915150) is 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is CC(C)(C)Nc1nc(NC(C)(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1.
What is the InChIKey of 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The InChIKey is ZHHMOMIROZTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N8O3/c1-31(2,3)42-28-39-29(43-32(4,5)6)41-30(40-28)45-13-11-44(12-14-45)25-22(34)15-20-24(23(25)35)46(17-21(26(20)47)27(48)49)16-18-7-9-19(10-8-18)33(36,37)38/h7-10,15,17H,11-14,16H2,1-6H3,(H,48,49)(H2,39,40,41,42,43).
What are the key properties of 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 688.70 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 52915150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).