N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C30H34Cl2F6N4O3 — CID 22137584

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(N(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C30H34Cl2F6N4O3/c1-40(26(43)20-6-3-2-4-7-20)19-22(21-8-9-24(31)25(32)18-21)10-15-41-16-11-23(12-17-41)42(28(45)30(36,37)38)14-5-13-39-27(44)29(33,34)35/h2-4,6-9,18,22-23H,5,10-17,19H2,1H3,(H,39,44)
InChIKeyMFQWMOHKGHSLDH-UHFFFAOYSA-N
MW683.52 g/mol
LogP6.16
Rot. Bonds12

About N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 22137584) has the molecular formula C30H34Cl2F6N4O3 and a molecular weight of 683.52 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID22137584
Molecular FormulaC30H34Cl2F6N4O3
Molecular Weight683.52 g/mol
Exact Mass682.19
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(N(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C30H34Cl2F6N4O3/c1-40(26(43)20-6-3-2-4-7-20)19-22(21-8-9-24(31)25(32)18-21)10-15-41-16-11-23(12-17-41)42(28(45)30(36,37)38)14-5-13-39-27(44)29(33,34)35/h2-4,6-9,18,22-23H,5,10-17,19H2,1H3,(H,39,44)
InChIKeyMFQWMOHKGHSLDH-UHFFFAOYSA-N
XLogP6.16
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Saredutant
CID 104974
Dnk 333
CID 9939040
Ssr 146977
CID 9938990
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CID 73442861
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CID 53249967
3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
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N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 9850582
2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethyl-4-[4-(2-oxo-pyrrolidin-1-yl)-piperidin-1-yl]-butyramide
CID 25221995
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
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CID 54537190
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CID 44265913

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 22137584) is N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(N(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is MFQWMOHKGHSLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2F6N4O3/c1-40(26(43)20-6-3-2-4-7-20)19-22(21-8-9-24(31)25(32)18-21)10-15-41-16-11-23(12-17-41)42(28(45)30(36,37)38)14-5-13-39-27(44)29(33,34)35/h2-4,6-9,18,22-23H,5,10-17,19H2,1H3,(H,39,44).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 683.52 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 22137584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).