N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide

C31H32ClF3N4O4S — CID 66638250

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESO=C(Nc1ccc(N2CCC(CO)CC2)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSCCO)c1
InChIInChI=1S/C31H32ClF3N4O4S/c32-27-6-4-21(15-26(27)31(33,34)35)17-36-38-30(43)25-16-24(39-10-8-20(18-41)9-11-39)5-7-28(25)37-29(42)23-3-1-2-22(14-23)19-44-13-12-40/h1-7,14-17,20,40-41H,8-13,18-19H2,(H,37,42)(H,38,43)
InChIKeyKDTJDYRMQLFFRL-UHFFFAOYSA-N
MW649.14 g/mol
LogP5.81
Rot. Bonds11

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide (PubChem CID 66638250) has the molecular formula C31H32ClF3N4O4S and a molecular weight of 649.14 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
PubChem CID66638250
Molecular FormulaC31H32ClF3N4O4S
Molecular Weight649.14 g/mol
Exact Mass648.18
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESO=C(Nc1ccc(N2CCC(CO)CC2)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSCCO)c1
InChIInChI=1S/C31H32ClF3N4O4S/c32-27-6-4-21(15-26(27)31(33,34)35)17-36-38-30(43)25-16-24(39-10-8-20(18-41)9-11-39)5-7-28(25)37-29(42)23-3-1-2-22(14-23)19-44-13-12-40/h1-7,14-17,20,40-41H,8-13,18-19H2,(H,37,42)(H,38,43)
InChIKeyKDTJDYRMQLFFRL-UHFFFAOYSA-N
XLogP5.81
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66640870
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
(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-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-(4-methylpiperidin-1-yl)benzamide
CID 23108086
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
6-[3-[[3-[[2-[[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 77149254
(2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87061104
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
(2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid
CID 172939295
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
CID 66640502

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide (CID 66638250) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide is O=C(Nc1ccc(N2CCC(CO)CC2)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSCCO)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The InChIKey is KDTJDYRMQLFFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O4S/c32-27-6-4-21(15-26(27)31(33,34)35)17-36-38-30(43)25-16-24(39-10-8-20(18-41)9-11-39)5-7-28(25)37-29(42)23-3-1-2-22(14-23)19-44-13-12-40/h1-7,14-17,20,40-41H,8-13,18-19H2,(H,37,42)(H,38,43).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide has a molecular weight of 649.14 g/mol, XLogP of 5.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 66638250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).