5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C30H32Br2F3N5O — CID 59427704

IUPAC5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Br)c1
InChIInChI=1S/C30H32Br2F3N5O/c31-25-7-3-22(4-8-25)20-38-11-9-26(10-12-38)39-13-15-40(16-14-39)28-27(32)17-23(19-36-28)29(41)37-18-21-1-5-24(6-2-21)30(33,34)35/h1-8,17,19,26H,9-16,18,20H2,(H,37,41)
InChIKeyRDBXXBWRDGZCJG-UHFFFAOYSA-N
MW695.42 g/mol
LogP6.34
Rot. Bonds7

About 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59427704) has the molecular formula C30H32Br2F3N5O and a molecular weight of 695.42 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59427704
Molecular FormulaC30H32Br2F3N5O
Molecular Weight695.42 g/mol
Exact Mass693.09
IUPAC Name5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Br)c1
InChIInChI=1S/C30H32Br2F3N5O/c31-25-7-3-22(4-8-25)20-38-11-9-26(10-12-38)39-13-15-40(16-14-39)28-27(32)17-23(19-36-28)29(41)37-18-21-1-5-24(6-2-21)30(33,34)35/h1-8,17,19,26H,9-16,18,20H2,(H,37,41)
InChIKeyRDBXXBWRDGZCJG-UHFFFAOYSA-N
XLogP6.34
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.42
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 59427704) is 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Br)c1.
What is the InChIKey of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is RDBXXBWRDGZCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Br2F3N5O/c31-25-7-3-22(4-8-25)20-38-11-9-26(10-12-38)39-13-15-40(16-14-39)28-27(32)17-23(19-36-28)29(41)37-18-21-1-5-24(6-2-21)30(33,34)35/h1-8,17,19,26H,9-16,18,20H2,(H,37,41).
What are the key properties of 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 695.42 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).