N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide

C33H33ClF3N7O3 — CID 87060854

IUPACN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CCCO)nn2)c1
InChIInChI=1S/C33H33ClF3N7O3/c34-29-11-9-22(17-28(29)33(35,36)37)19-38-41-32(47)27-18-26(43-13-2-1-3-14-43)10-12-30(27)39-31(46)24-7-4-6-23(16-24)20-44-21-25(40-42-44)8-5-15-45/h4,6-7,9-12,16-19,21,45H,1-3,5,8,13-15,20H2,(H,39,46)(H,41,47)/b38-19+
InChIKeyLIFOFRPCUZWHBP-OEPDXVHDSA-N
MW668.12 g/mol
LogP5.93
Rot. Bonds11

About N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (PubChem CID 87060854) has the molecular formula C33H33ClF3N7O3 and a molecular weight of 668.12 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
PubChem CID87060854
Molecular FormulaC33H33ClF3N7O3
Molecular Weight668.12 g/mol
Exact Mass667.23
IUPAC NameN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CCCO)nn2)c1
InChIInChI=1S/C33H33ClF3N7O3/c34-29-11-9-22(17-28(29)33(35,36)37)19-38-41-32(47)27-18-26(43-13-2-1-3-14-43)10-12-30(27)39-31(46)24-7-4-6-23(16-24)20-44-21-25(40-42-44)8-5-15-45/h4,6-7,9-12,16-19,21,45H,1-3,5,8,13-15,20H2,(H,39,46)(H,41,47)/b38-19+
InChIKeyLIFOFRPCUZWHBP-OEPDXVHDSA-N
XLogP5.93
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.12
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 87060866
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 86709224
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-5-piperidin-1-yl-2-[[3-[[4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]benzoyl]amino]benzamide
CID 87061107
4-[2-[2-[2-[2-[1-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid
CID 123460664
4-[2-[2-[2-[2-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]triazol-4-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoic acid
CID 87060911
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843
3-aminopropan-1-ol;benzene-1,3-dicarboxylic acid;3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]benzoic acid;N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(5-hydroxypentanoyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 172960364
2-amino-3-[1-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]-4,5-dihydrotriazol-4-yl]propanoic acid
CID 122525169
(2R)-2-amino-3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 172933736
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66640870
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66638250

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (CID 87060854) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Cn2cc(CCCO)nn2)c1.
What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The InChIKey is LIFOFRPCUZWHBP-OEPDXVHDSA-N. The full InChI is InChI=1S/C33H33ClF3N7O3/c34-29-11-9-22(17-28(29)33(35,36)37)19-38-41-32(47)27-18-26(43-13-2-1-3-14-43)10-12-30(27)39-31(46)24-7-4-6-23(16-24)20-44-21-25(40-42-44)8-5-15-45/h4,6-7,9-12,16-19,21,45H,1-3,5,8,13-15,20H2,(H,39,46)(H,41,47)/b38-19+.
What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide has a molecular weight of 668.12 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 87060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).