N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide

C25H26Cl2F6N2O — CID 23567644

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide
SMILESCC1CCN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H26Cl2F6N2O/c1-15-4-7-35(8-5-15)9-6-20(17-2-3-21(26)22(27)12-17)23(36)34-14-16-10-18(24(28,29)30)13-19(11-16)25(31,32)33/h2-3,10-13,15,20H,4-9,14H2,1H3,(H,34,36)
InChIKeySGQYWRKCJUTMPL-UHFFFAOYSA-N
MW555.39 g/mol
LogP7.55
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide (PubChem CID 23567644) has the molecular formula C25H26Cl2F6N2O and a molecular weight of 555.39 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide
PubChem CID23567644
Molecular FormulaC25H26Cl2F6N2O
Molecular Weight555.39 g/mol
Exact Mass554.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide
SMILESCC1CCN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H26Cl2F6N2O/c1-15-4-7-35(8-5-15)9-6-20(17-2-3-21(26)22(27)12-17)23(36)34-14-16-10-18(24(28,29)30)13-19(11-16)25(31,32)33/h2-3,10-13,15,20H,4-9,14H2,1H3,(H,34,36)
InChIKeySGQYWRKCJUTMPL-UHFFFAOYSA-N
XLogP7.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide (CID 23567644) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide is CC1CCN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide?
The InChIKey is SGQYWRKCJUTMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F6N2O/c1-15-4-7-35(8-5-15)9-6-20(17-2-3-21(26)22(27)12-17)23(36)34-14-16-10-18(24(28,29)30)13-19(11-16)25(31,32)33/h2-3,10-13,15,20H,4-9,14H2,1H3,(H,34,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide has a molecular weight of 555.39 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide is sourced from PubChem (CID 23567644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).