N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide

C33H33Cl2F6N3O2 — CID 44536882

IUPACN-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H33Cl2F6N3O2/c1-2-30(45)44(25-7-4-3-5-8-25)26-12-15-43(16-13-26)14-6-9-29(21-10-11-27(34)28(35)19-21)42-31(46)22-17-23(32(36,37)38)20-24(18-22)33(39,40)41/h3-5,7-8,10-11,17-20,26,29H,2,6,9,12-16H2,1H3,(H,42,46)
InChIKeyLKUKAZIICBMYIO-UHFFFAOYSA-N
MW688.54 g/mol
LogP9.19
Rot. Bonds10

About N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 44536882) has the molecular formula C33H33Cl2F6N3O2 and a molecular weight of 688.54 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID44536882
Molecular FormulaC33H33Cl2F6N3O2
Molecular Weight688.54 g/mol
Exact Mass687.19
IUPAC NameN-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H33Cl2F6N3O2/c1-2-30(45)44(25-7-4-3-5-8-25)26-12-15-43(16-13-26)14-6-9-29(21-10-11-27(34)28(35)19-21)42-31(46)22-17-23(32(36,37)38)20-24(18-22)33(39,40)41/h3-5,7-8,10-11,17-20,26,29H,2,6,9,12-16H2,1H3,(H,42,46)
InChIKeyLKUKAZIICBMYIO-UHFFFAOYSA-N
XLogP9.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide (CID 44536882) is N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide is CCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LKUKAZIICBMYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F6N3O2/c1-2-30(45)44(25-7-4-3-5-8-25)26-12-15-43(16-13-26)14-6-9-29(21-10-11-27(34)28(35)19-21)42-31(46)22-17-23(32(36,37)38)20-24(18-22)33(39,40)41/h3-5,7-8,10-11,17-20,26,29H,2,6,9,12-16H2,1H3,(H,42,46).
What are the key properties of N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 688.54 g/mol, XLogP of 9.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-4-[4-(N-propanoylanilino)piperidin-1-yl]butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 44536882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).