N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C21H17Cl2F6NO — CID 56976945

IUPACN-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESC=CC[C@H](CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2F6NO/c1-3-4-13(12-5-6-17(22)18(23)9-12)11-30(2)19(31)14-7-15(20(24,25)26)10-16(8-14)21(27,28)29/h3,5-10,13H,1,4,11H2,2H3/t13-/m1/s1
InChIKeyFVCKYWNNPWADGF-CYBMUJFWSA-N
MW484.27 g/mol
LogP7.46
Rot. Bonds6

About N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 56976945) has the molecular formula C21H17Cl2F6NO and a molecular weight of 484.27 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID56976945
Molecular FormulaC21H17Cl2F6NO
Molecular Weight484.27 g/mol
Exact Mass483.06
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESC=CC[C@H](CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2F6NO/c1-3-4-13(12-5-6-17(22)18(23)9-12)11-30(2)19(31)14-7-15(20(24,25)26)10-16(8-14)21(27,28)29/h3,5-10,13H,1,4,11H2,2H3/t13-/m1/s1
InChIKeyFVCKYWNNPWADGF-CYBMUJFWSA-N
XLogP7.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.27
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161114173
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
CID 54492746
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 152909076
acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161003459
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
CID 54275892
N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87764224
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 21223576
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
CID 22452656
N-[2-(3,4-dichlorophenyl)-4-[ethyl(propyl)amino]butyl]-3,5-bis(trifluoromethyl)benzamide
CID 23567622
N-methyl-N-(2-phenyl-2-trimethylsilyloxyethyl)-3,5-bis(trifluoromethyl)benzamide
CID 526019

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 56976945) is N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is C=CC[C@H](CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FVCKYWNNPWADGF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17Cl2F6NO/c1-3-4-13(12-5-6-17(22)18(23)9-12)11-30(2)19(31)14-7-15(20(24,25)26)10-16(8-14)21(27,28)29/h3,5-10,13H,1,4,11H2,2H3/t13-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 484.27 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 56976945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).