4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide

C25H27ClF4N4OS — CID 145319319

IUPAC4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H27ClF4N4OS/c1-14(31)19-11-20(24(35)33-36-18-3-4-18)22(27)12-23(19)32-17-6-8-34(9-7-17)13-15-10-16(26)2-5-21(15)25(28,29)30/h2,5,10-12,17-18,31-32H,3-4,6-9,13H2,1H3,(H,33,35)/b31-14+
InChIKeyHDEMIFQHZIAPIW-XAZZYMPDSA-N
MW543.03 g/mol
LogP6.50
Rot. Bonds8

About 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide

4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide (PubChem CID 145319319) has the molecular formula C25H27ClF4N4OS and a molecular weight of 543.03 g/mol. Its IUPAC name is 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
PubChem CID145319319
Molecular FormulaC25H27ClF4N4OS
Molecular Weight543.03 g/mol
Exact Mass542.15
IUPAC Name4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H27ClF4N4OS/c1-14(31)19-11-20(24(35)33-36-18-3-4-18)22(27)12-23(19)32-17-6-8-34(9-7-17)13-15-10-16(26)2-5-21(15)25(28,29)30/h2,5,10-12,17-18,31-32H,3-4,6-9,13H2,1H3,(H,33,35)/b31-14+
InChIKeyHDEMIFQHZIAPIW-XAZZYMPDSA-N
XLogP6.50
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.03
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide
CID 145319296
N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide
CID 145319331
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid
CID 129177753
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]azetidin-3-yl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfanylbenzamide
CID 145319301
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane
CID 145319280
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850388
1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide
CID 129177797
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 142430037
methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
CID 129166119
N-(3-chloro-2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 3931119

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?
The IUPAC name of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide (CID 145319319) is 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?
The canonical SMILES for 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide is [H]/N=C(\C)c1cc(C(=O)NSC2CC2)c(F)cc1NC1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?
The InChIKey is HDEMIFQHZIAPIW-XAZZYMPDSA-N. The full InChI is InChI=1S/C25H27ClF4N4OS/c1-14(31)19-11-20(24(35)33-36-18-3-4-18)22(27)12-23(19)32-17-6-8-34(9-7-17)13-15-10-16(26)2-5-21(15)25(28,29)30/h2,5,10-12,17-18,31-32H,3-4,6-9,13H2,1H3,(H,33,35)/b31-14+.
What are the key properties of 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide?
4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide has a molecular weight of 543.03 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N-cyclopropylsulfanyl-5-ethanimidoyl-2-fluorobenzamide is sourced from PubChem (CID 145319319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).