N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C23H23ClF5N3O2 — CID 167594401

IUPACN-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC=C(Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F)N1CCC(C)C1
InChIInChI=1S/C23H23ClF5N3O2/c1-12-7-8-32(11-12)14(3)30-19-10-20(34-13(2)23(27,28)29)15(9-18(19)26)22(33)31-21-16(24)5-4-6-17(21)25/h4-6,9-10,12-13,30H,3,7-8,11H2,1-2H3,(H,31,33)/t12?,13-/m0/s1
InChIKeyZGDQTAHSXYVRIY-ABLWVSNPSA-N
MW503.90 g/mol
LogP6.43
Rot. Bonds7

About N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 167594401) has the molecular formula C23H23ClF5N3O2 and a molecular weight of 503.90 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID167594401
Molecular FormulaC23H23ClF5N3O2
Molecular Weight503.90 g/mol
Exact Mass503.14
IUPAC NameN-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC=C(Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F)N1CCC(C)C1
InChIInChI=1S/C23H23ClF5N3O2/c1-12-7-8-32(11-12)14(3)30-19-10-20(34-13(2)23(27,28)29)15(9-18(19)26)22(33)31-21-16(24)5-4-6-17(21)25/h4-6,9-10,12-13,30H,3,7-8,11H2,1-2H3,(H,31,33)/t12?,13-/m0/s1
InChIKeyZGDQTAHSXYVRIY-ABLWVSNPSA-N
XLogP6.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.90
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 167594399
N-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-oxopyrrolidine-1-carboxamide
CID 175717115
N-(2-chloro-6-fluorophenyl)-4-[4-cyclopropyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470310
[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane
CID 156644014
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 134470299
(6R)-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 175713564
2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-2-(hydroxymethyl)azetidine-1-carboxamide
CID 175756899
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473931
N-(2-chloro-6-fluorophenyl)-4-[1-cyclopropyl-2-(hydroxymethyl)imidazol-4-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 171574221
4-bromo-N-(2,6-difluorophenyl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 146483880
[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(piperidine-1-carbonylamino)phenyl] hypofluorite
CID 156644013
N-(2-bromo-6-chlorophenyl)-4-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 166632089

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 167594401) is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C=C(Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F)N1CCC(C)C1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is ZGDQTAHSXYVRIY-ABLWVSNPSA-N. The full InChI is InChI=1S/C23H23ClF5N3O2/c1-12-7-8-32(11-12)14(3)30-19-10-20(34-13(2)23(27,28)29)15(9-18(19)26)22(33)31-21-16(24)5-4-6-17(21)25/h4-6,9-10,12-13,30H,3,7-8,11H2,1-2H3,(H,31,33)/t12?,13-/m0/s1.
What are the key properties of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 503.90 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-(3-methylpyrrolidin-1-yl)ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 167594401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).