N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

C20H17Cl3F6N2O — CID 87629571

IUPACN-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CNCC1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H16Cl2F6N2O.ClH/c1-30(17-9-29-8-14(17)10-2-3-15(21)16(22)6-10)18(31)11-4-12(19(23,24)25)7-13(5-11)20(26,27)28;/h2-7,14,17,29H,8-9H2,1H3;1H
InChIKeyWEUIBGSESBVUEJ-UHFFFAOYSA-N
MW521.72 g/mol
LogP6.28
Rot. Bonds3

About N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride

N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87629571) has the molecular formula C20H17Cl3F6N2O and a molecular weight of 521.72 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
PubChem CID87629571
Molecular FormulaC20H17Cl3F6N2O
Molecular Weight521.72 g/mol
Exact Mass520.03
IUPAC NameN-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CNCC1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H16Cl2F6N2O.ClH/c1-30(17-9-29-8-14(17)10-2-3-15(21)16(22)6-10)18(31)11-4-12(19(23,24)25)7-13(5-11)20(26,27)28;/h2-7,14,17,29H,8-9H2,1H3;1H
InChIKeyWEUIBGSESBVUEJ-UHFFFAOYSA-N
XLogP6.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride (CID 87629571) is N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CNCC1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is WEUIBGSESBVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N2O.ClH/c1-30(17-9-29-8-14(17)10-2-3-15(21)16(22)6-10)18(31)11-4-12(19(23,24)25)7-13(5-11)20(26,27)28;/h2-7,14,17,29H,8-9H2,1H3;1H.
What are the key properties of N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 521.72 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87629571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).