N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide

C25H27Cl2F6N3O — CID 23567612

IUPACN-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC(CCNCCN1CCCC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27Cl2F6N3O/c26-21-4-3-16(13-22(21)27)17(5-6-34-7-10-36-8-1-2-9-36)15-35-23(37)18-11-19(24(28,29)30)14-20(12-18)25(31,32)33/h3-4,11-14,17,34H,1-2,5-10,15H2,(H,35,37)
InChIKeyFLRRLABVXJXAQJ-UHFFFAOYSA-N
MW570.41 g/mol
LogP6.62
Rot. Bonds10

About N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 23567612) has the molecular formula C25H27Cl2F6N3O and a molecular weight of 570.41 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID23567612
Molecular FormulaC25H27Cl2F6N3O
Molecular Weight570.41 g/mol
Exact Mass569.14
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC(CCNCCN1CCCC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27Cl2F6N3O/c26-21-4-3-16(13-22(21)27)17(5-6-34-7-10-36-8-1-2-9-36)15-35-23(37)18-11-19(24(28,29)30)14-20(12-18)25(31,32)33/h3-4,11-14,17,34H,1-2,5-10,15H2,(H,35,37)
InChIKeyFLRRLABVXJXAQJ-UHFFFAOYSA-N
XLogP6.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.41
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dnk 333
CID 9939040
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573205
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
4'-Chloro-3-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 57890345
4'-Chloro-2-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 60130264
3,4-Dichloro-N-(3,3-diphenyl-allyl)-benzamide
CID 44265913
N-[(E)-1-(4-Chloro-benzyl)-3-(2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 10077113
N-[(E)-(R)-1-(4-Chloro-benzyl)-3-((R)-2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 10099939
N-[(E,2S)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11734825
N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 508750

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide (CID 23567612) is N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC(CCNCCN1CCCC1)c1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FLRRLABVXJXAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F6N3O/c26-21-4-3-16(13-22(21)27)17(5-6-34-7-10-36-8-1-2-9-36)15-35-23(37)18-11-19(24(28,29)30)14-20(12-18)25(31,32)33/h3-4,11-14,17,34H,1-2,5-10,15H2,(H,35,37).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 570.41 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(2-pyrrolidin-1-ylethylamino)butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 23567612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).