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

C31H29ClF3N7O3 — CID 86709224

IUPACN-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)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(CO)nn2)c1
InChIInChI=1S/C31H29ClF3N7O3/c32-27-9-7-20(14-26(27)31(33,34)35)16-36-39-30(45)25-15-24(41-11-2-1-3-12-41)8-10-28(25)37-29(44)22-6-4-5-21(13-22)17-42-18-23(19-43)38-40-42/h4-10,13-16,18,43H,1-3,11-12,17,19H2,(H,37,44)(H,39,45)/b36-16-
InChIKeyOIMQCHGXUCVZEI-HTVDVWKISA-N
MW640.07 g/mol
LogP5.50
Rot. Bonds9

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

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (PubChem CID 86709224) has the molecular formula C31H29ClF3N7O3 and a molecular weight of 640.07 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide
PubChem CID86709224
Molecular FormulaC31H29ClF3N7O3
Molecular Weight640.07 g/mol
Exact Mass639.20
IUPAC NameN-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)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(CO)nn2)c1
InChIInChI=1S/C31H29ClF3N7O3/c32-27-9-7-20(14-26(27)31(33,34)35)16-36-39-30(45)25-15-24(41-11-2-1-3-12-41)8-10-28(25)37-29(44)22-6-4-5-21(13-22)17-42-18-23(19-43)38-40-42/h4-10,13-16,18,43H,1-3,11-12,17,19H2,(H,37,44)(H,39,45)/b36-16-
InChIKeyOIMQCHGXUCVZEI-HTVDVWKISA-N
XLogP5.50
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.07
LogP ≤ 55.50
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-[(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-[(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
6-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 87060810
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide (CID 86709224) is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)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(CO)nn2)c1.
What is the InChIKey of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
The InChIKey is OIMQCHGXUCVZEI-HTVDVWKISA-N. The full InChI is InChI=1S/C31H29ClF3N7O3/c32-27-9-7-20(14-26(27)31(33,34)35)16-36-39-30(45)25-15-24(41-11-2-1-3-12-41)8-10-28(25)37-29(44)22-6-4-5-21(13-22)17-42-18-23(19-43)38-40-42/h4-10,13-16,18,43H,1-3,11-12,17,19H2,(H,37,44)(H,39,45)/b36-16-.
What are the key properties of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide?
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide has a molecular weight of 640.07 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 86709224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).