[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate

C27H23ClF7N3O7 — CID 87318855

IUPAC[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESCOc1c(N2CCC(OC(=O)O)CC2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3Cl)cn(CC(F)(F)F)c12
InChIInChI=1S/C27H23ClF7N3O7/c1-43-23-20-16(9-19(29)21(23)37-6-4-14(5-7-37)44-25(41)42)22(39)17(11-38(20)12-26(30,31)32)24(40)36-10-13-2-3-15(8-18(13)28)45-27(33,34)35/h2-3,8-9,11,14H,4-7,10,12H2,1H3,(H,36,40)(H,41,42)
InChIKeyQFZVIBOLGSASME-UHFFFAOYSA-N
MW669.93 g/mol
LogP5.86
Rot. Bonds8

About [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate

[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate (PubChem CID 87318855) has the molecular formula C27H23ClF7N3O7 and a molecular weight of 669.93 g/mol. Its IUPAC name is [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate
PubChem CID87318855
Molecular FormulaC27H23ClF7N3O7
Molecular Weight669.93 g/mol
Exact Mass669.11
IUPAC Name[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESCOc1c(N2CCC(OC(=O)O)CC2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3Cl)cn(CC(F)(F)F)c12
InChIInChI=1S/C27H23ClF7N3O7/c1-43-23-20-16(9-19(29)21(23)37-6-4-14(5-7-37)44-25(41)42)22(39)17(11-38(20)12-26(30,31)32)24(40)36-10-13-2-3-15(8-18(13)28)45-27(33,34)35/h2-3,8-9,11,14H,4-7,10,12H2,1H3,(H,36,40)(H,41,42)
InChIKeyQFZVIBOLGSASME-UHFFFAOYSA-N
XLogP5.86
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate with MolForge

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028017
2-[(2R,6S)-4-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 11990619
2-[1-[3-[(2,4-dichlorophenyl)methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]-2-ethylpiperidin-3-yl]acetic acid
CID 87352720
7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59027984
7-[(3R,5S)-4-(2-azidoacetyl)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
CID 59028075
[7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-3-yl] N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 87791660
N-[(2-chloro-4-methoxyphenyl)methyl]-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028070
N-[(2,4-dichlorophenyl)methyl]-7-[(3S,5R)-3,5-dimethyl-4-(2-oxopropyl)piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028088
1-cyclopropyl-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-7-[4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide;hydrochloride
CID 66860083
N-[(2,4-dichlorophenyl)methyl]-6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxamide
CID 59028018
7-[(3S,5R)-4-(2-amino-2-oxoethyl)-3,5-dimethylpiperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-6-fluoro-8-methoxy-4-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]quinoline-3-carboxamide
CID 59028051
1-[6-fluoro-2-methoxy-3-methyl-4-[(E)-2-[[2-methyl-4-(trifluoromethoxy)phenyl]methylcarbamoyl]but-2-enoyl]phenyl]piperidine-4-carboxylic acid
CID 143521548

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate (CID 87318855) is [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate is COc1c(N2CCC(OC(=O)O)CC2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3Cl)cn(CC(F)(F)F)c12.
What is the InChIKey of [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is QFZVIBOLGSASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF7N3O7/c1-43-23-20-16(9-19(29)21(23)37-6-4-14(5-7-37)44-25(41)42)22(39)17(11-38(20)12-26(30,31)32)24(40)36-10-13-2-3-15(8-18(13)28)45-27(33,34)35/h2-3,8-9,11,14H,4-7,10,12H2,1H3,(H,36,40)(H,41,42).
What are the key properties of [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate?
[1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 669.93 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-6-fluoro-8-methoxy-4-oxo-1-(2,2,2-trifluoroethyl)quinolin-7-yl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 87318855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).