N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C40H40Cl2F3N3O10 — CID 18715650

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H32Cl2F3N3O3.C6H8O7/c1-40(33(43)29-20-26(42(44)45)18-24-6-2-3-7-27(24)29)21-25(23-10-11-31(35)32(36)19-23)14-17-41-15-12-22(13-16-41)28-8-4-5-9-30(28)34(37,38)39;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-11,18-20,22,25H,12-17,21H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t25-;/m1./s1
InChIKeyAXQFYYOEWOBHJI-VQIWEWKSSA-N
MW850.67 g/mol
LogP7.95
Rot. Bonds14

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 18715650) has the molecular formula C40H40Cl2F3N3O10 and a molecular weight of 850.67 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID18715650
Molecular FormulaC40H40Cl2F3N3O10
Molecular Weight850.67 g/mol
Exact Mass849.20
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H32Cl2F3N3O3.C6H8O7/c1-40(33(43)29-20-26(42(44)45)18-24-6-2-3-7-27(24)29)21-25(23-10-11-31(35)32(36)19-23)14-17-41-15-12-22(13-16-41)28-8-4-5-9-30(28)34(37,38)39;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-11,18-20,22,25H,12-17,21H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t25-;/m1./s1
InChIKeyAXQFYYOEWOBHJI-VQIWEWKSSA-N
XLogP7.95
TPSA198.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.67
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 18715650) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C[C@@H](CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AXQFYYOEWOBHJI-VQIWEWKSSA-N. The full InChI is InChI=1S/C34H32Cl2F3N3O3.C6H8O7/c1-40(33(43)29-20-26(42(44)45)18-24-6-2-3-7-27(24)29)21-25(23-10-11-31(35)32(36)19-23)14-17-41-15-12-22(13-16-41)28-8-4-5-9-30(28)34(37,38)39;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-11,18-20,22,25H,12-17,21H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t25-;/m1./s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 850.67 g/mol, XLogP of 7.95, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18715650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).