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

C31H31ClF3N3O — CID 22049471

IUPACN-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccc(C(F)(F)F)cc4)c4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C31H31ClF3N3O/c1-20(2)30(39)36-26-5-3-4-22(16-26)21-12-14-37(15-13-21)18-23-19-38(29-17-25(32)8-11-28(23)29)27-9-6-24(7-10-27)31(33,34)35/h3-11,16-17,19-21H,12-15,18H2,1-2H3,(H,36,39)
InChIKeyVHDSTSCACRHQFW-UHFFFAOYSA-N
MW554.06 g/mol
LogP8.28
Rot. Bonds6

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

N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049471) has the molecular formula C31H31ClF3N3O and a molecular weight of 554.06 g/mol. Its IUPAC name is N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22049471
Molecular FormulaC31H31ClF3N3O
Molecular Weight554.06 g/mol
Exact Mass553.21
IUPAC NameN-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccc(C(F)(F)F)cc4)c4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C31H31ClF3N3O/c1-20(2)30(39)36-26-5-3-4-22(16-26)21-12-14-37(15-13-21)18-23-19-38(29-17-25(32)8-11-28(23)29)27-9-6-24(7-10-27)31(33,34)35/h3-11,16-17,19-21H,12-15,18H2,1-2H3,(H,36,39)
InChIKeyVHDSTSCACRHQFW-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-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049471) is N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccc(C(F)(F)F)cc4)c4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is VHDSTSCACRHQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N3O/c1-20(2)30(39)36-26-5-3-4-22(16-26)21-12-14-37(15-13-21)18-23-19-38(29-17-25(32)8-11-28(23)29)27-9-6-24(7-10-27)31(33,34)35/h3-11,16-17,19-21H,12-15,18H2,1-2H3,(H,36,39).
What are the key properties of N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[6-chloro-1-[4-(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-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).