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

C71H71Cl2F6N9O13 — CID 172960364

IUPAC3-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
SMILESNCCCO.O=C(CCCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C32H32ClF3N4O4.C28H24ClF3N4O4.C8H6O4.C3H9NO/c33-27-12-10-21(17-26(27)32(34,35)36)20-37-39-31(44)25-19-24(40-14-3-1-4-15-40)11-13-28(25)38-30(43)23-8-6-7-22(18-23)29(42)9-2-5-16-41;29-23-9-7-17(13-22(23)28(30,31)32)16-33-35-26(38)21-15-20(36-11-2-1-3-12-36)8-10-24(21)34-25(37)18-5-4-6-19(14-18)27(39)40;9-7(10)5-2-1-3-6(4-5)8(11)12;4-2-1-3-5/h6-8,10-13,17-20,41H,1-5,9,14-16H2,(H,38,43)(H,39,44);4-10,13-16H,1-3,11-12H2,(H,34,37)(H,35,38)(H,39,40);1-4H,(H,9,10)(H,11,12);5H,1-4H2/b37-20+;33-16+;;
InChIKeyADLLPFGOSFOLBG-KEDIAKJPSA-N
MW1443.29 g/mol
LogP13.18
Rot. Bonds22

About 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

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 (PubChem CID 172960364) has the molecular formula C71H71Cl2F6N9O13 and a molecular weight of 1443.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID172960364
Molecular FormulaC71H71Cl2F6N9O13
Molecular Weight1443.29 g/mol
Exact Mass1441.45
IUPAC Name3-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
SMILESNCCCO.O=C(CCCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C32H32ClF3N4O4.C28H24ClF3N4O4.C8H6O4.C3H9NO/c33-27-12-10-21(17-26(27)32(34,35)36)20-37-39-31(44)25-19-24(40-14-3-1-4-15-40)11-13-28(25)38-30(43)23-8-6-7-22(18-23)29(42)9-2-5-16-41;29-23-9-7-17(13-22(23)28(30,31)32)16-33-35-26(38)21-15-20(36-11-2-1-3-12-36)8-10-24(21)34-25(37)18-5-4-6-19(14-18)27(39)40;9-7(10)5-2-1-3-6(4-5)8(11)12;4-2-1-3-5/h6-8,10-13,17-20,41H,1-5,9,14-16H2,(H,38,43)(H,39,44);4-10,13-16H,1-3,11-12H2,(H,34,37)(H,35,38)(H,39,40);1-4H,(H,9,10)(H,11,12);5H,1-4H2/b37-20+;33-16+;;
InChIKeyADLLPFGOSFOLBG-KEDIAKJPSA-N
XLogP13.18
TPSA343.05 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.29
LogP ≤ 513.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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-[(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
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
(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)-[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-bromo-N-[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 87060810
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCO.O=C(CCCCO)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is ADLLPFGOSFOLBG-KEDIAKJPSA-N. The full InChI is InChI=1S/C32H32ClF3N4O4.C28H24ClF3N4O4.C8H6O4.C3H9NO/c33-27-12-10-21(17-26(27)32(34,35)36)20-37-39-31(44)25-19-24(40-14-3-1-4-15-40)11-13-28(25)38-30(43)23-8-6-7-22(18-23)29(42)9-2-5-16-41;29-23-9-7-17(13-22(23)28(30,31)32)16-33-35-26(38)21-15-20(36-11-2-1-3-12-36)8-10-24(21)34-25(37)18-5-4-6-19(14-18)27(39)40;9-7(10)5-2-1-3-6(4-5)8(11)12;4-2-1-3-5/h6-8,10-13,17-20,41H,1-5,9,14-16H2,(H,38,43)(H,39,44);4-10,13-16H,1-3,11-12H2,(H,34,37)(H,35,38)(H,39,40);1-4H,(H,9,10)(H,11,12);5H,1-4H2/b37-20+;33-16+;;.
What are the key properties of 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?
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 has a molecular weight of 1443.29 g/mol, XLogP of 13.18, 22 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172960364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).