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

C32H31ClF3N7O3 — CID 87060866

IUPACN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)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(CCO)nn2)c1
InChIInChI=1S/C32H31ClF3N7O3/c33-28-9-7-21(16-27(28)32(34,35)36)18-37-40-31(46)26-17-25(42-12-2-1-3-13-42)8-10-29(26)38-30(45)23-6-4-5-22(15-23)19-43-20-24(11-14-44)39-41-43/h4-10,15-18,20,44H,1-3,11-14,19H2,(H,38,45)(H,40,46)/b37-18+
InChIKeyAQHPNIJPCKAURN-RQRWGXNHSA-N
MW654.09 g/mol
LogP5.54
Rot. Bonds10

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

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (PubChem CID 87060866) has the molecular formula C32H31ClF3N7O3 and a molecular weight of 654.09 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
PubChem CID87060866
Molecular FormulaC32H31ClF3N7O3
Molecular Weight654.09 g/mol
Exact Mass653.21
IUPAC NameN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)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(CCO)nn2)c1
InChIInChI=1S/C32H31ClF3N7O3/c33-28-9-7-21(16-27(28)32(34,35)36)18-37-40-31(46)26-17-25(42-12-2-1-3-13-42)8-10-29(26)38-30(45)23-6-4-5-22(15-23)19-43-20-24(11-14-44)39-41-43/h4-10,15-18,20,44H,1-3,11-14,19H2,(H,38,45)(H,40,46)/b37-18+
InChIKeyAQHPNIJPCKAURN-RQRWGXNHSA-N
XLogP5.54
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.09
LogP ≤ 55.54
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-(3-hydroxypropyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 87060854
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
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
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
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-(2-hydroxyethyl)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-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (CID 87060866) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)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(CCO)nn2)c1.
What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The InChIKey is AQHPNIJPCKAURN-RQRWGXNHSA-N. The full InChI is InChI=1S/C32H31ClF3N7O3/c33-28-9-7-21(16-27(28)32(34,35)36)18-37-40-31(46)26-17-25(42-12-2-1-3-13-42)8-10-29(26)38-30(45)23-6-4-5-22(15-23)19-43-20-24(11-14-44)39-41-43/h4-10,15-18,20,44H,1-3,11-14,19H2,(H,38,45)(H,40,46)/b37-18+.
What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide has a molecular weight of 654.09 g/mol, XLogP of 5.54, 10 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-(2-hydroxyethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 87060866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).