N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C31H31ClF3N3O — CID 22048930

IUPACN-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cn(-c4cccc(C(F)(F)F)c4)c4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C31H31ClF3N3O/c1-20(2)30(39)36-26-7-3-5-22(15-26)21-11-13-37(14-12-21)18-23-19-38(29-17-25(32)9-10-28(23)29)27-8-4-6-24(16-27)31(33,34)35/h3-10,15-17,19-21H,11-14,18H2,1-2H3,(H,36,39)
InChIKeyGVERBCPGORUBSP-UHFFFAOYSA-N
MW554.06 g/mol
LogP8.28
Rot. Bonds6

About N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048930) has the molecular formula C31H31ClF3N3O and a molecular weight of 554.06 g/mol. Its IUPAC name is N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048930
Molecular FormulaC31H31ClF3N3O
Molecular Weight554.06 g/mol
Exact Mass553.21
IUPAC NameN-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cn(-c4cccc(C(F)(F)F)c4)c4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C31H31ClF3N3O/c1-20(2)30(39)36-26-7-3-5-22(15-26)21-11-13-37(14-12-21)18-23-19-38(29-17-25(32)9-10-28(23)29)27-8-4-6-24(16-27)31(33,34)35/h3-10,15-17,19-21H,11-14,18H2,1-2H3,(H,36,39)
InChIKeyGVERBCPGORUBSP-UHFFFAOYSA-N
XLogP8.28
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048930) is N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3cn(-c4cccc(C(F)(F)F)c4)c4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is GVERBCPGORUBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N3O/c1-20(2)30(39)36-26-7-3-5-22(15-26)21-11-13-37(14-12-21)18-23-19-38(29-17-25(32)9-10-28(23)29)27-8-4-6-24(16-27)31(33,34)35/h3-10,15-17,19-21H,11-14,18H2,1-2H3,(H,36,39).
What are the key properties of N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 554.06 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).