4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid

C22H22ClF4N3O3 — CID 129177753

IUPAC4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid
SMILES[H]/N=C(\C)c1cc(C(=O)O)c(F)cc1NC1CCN(Cc2cc(Cl)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H22ClF4N3O3/c1-12(28)17-9-18(21(31)32)19(24)10-20(17)29-15-2-4-30(5-3-15)11-13-6-14(23)8-16(7-13)33-22(25,26)27/h6-10,15,28-29H,2-5,11H2,1H3,(H,31,32)/b28-12+
InChIKeyAHKVNYHXFFSIRT-KVSWJAHQSA-N
MW487.88 g/mol
LogP5.54
Rot. Bonds7

About 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid

4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid (PubChem CID 129177753) has the molecular formula C22H22ClF4N3O3 and a molecular weight of 487.88 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid
PubChem CID129177753
Molecular FormulaC22H22ClF4N3O3
Molecular Weight487.88 g/mol
Exact Mass487.13
IUPAC Name4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid
SMILES[H]/N=C(\C)c1cc(C(=O)O)c(F)cc1NC1CCN(Cc2cc(Cl)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H22ClF4N3O3/c1-12(28)17-9-18(21(31)32)19(24)10-20(17)29-15-2-4-30(5-3-15)11-13-6-14(23)8-16(7-13)33-22(25,26)27/h6-10,15,28-29H,2-5,11H2,1H3,(H,31,32)/b28-12+
InChIKeyAHKVNYHXFFSIRT-KVSWJAHQSA-N
XLogP5.54
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide
CID 145319301
N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide
CID 145319331
4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
CID 145319319
4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
CID 145319296
1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 130192199
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid
CID 145130921
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 155353721

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid?
The IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid (CID 129177753) is 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid is [H]/N=C(\C)c1cc(C(=O)O)c(F)cc1NC1CCN(Cc2cc(Cl)cc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid?
The InChIKey is AHKVNYHXFFSIRT-KVSWJAHQSA-N. The full InChI is InChI=1S/C22H22ClF4N3O3/c1-12(28)17-9-18(21(31)32)19(24)10-20(17)29-15-2-4-30(5-3-15)11-13-6-14(23)8-16(7-13)33-22(25,26)27/h6-10,15,28-29H,2-5,11H2,1H3,(H,31,32)/b28-12+.
What are the key properties of 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid?
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid has a molecular weight of 487.88 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid is sourced from PubChem (CID 129177753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).