7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide

C35H37BrF3N5O — CID 53465249

IUPAC7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)cnc12)c1ccccc1
InChIInChI=1S/C35H37BrF3N5O/c1-23(24-9-4-2-5-10-24)41-34(45)31-29(22-43-17-13-28(14-18-43)44-15-6-3-7-16-44)32(42-30-20-27(36)21-40-33(30)31)25-11-8-12-26(19-25)35(37,38)39/h2,4-5,8-12,19-21,23,28H,3,6-7,13-18,22H2,1H3,(H,41,45)/t23-/m0/s1
InChIKeyIJOFRBRPHZCWIC-QHCPKHFHSA-N
MW680.61 g/mol
LogP8.02
Rot. Bonds7

About 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide

7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 53465249) has the molecular formula C35H37BrF3N5O and a molecular weight of 680.61 g/mol. Its IUPAC name is 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
PubChem CID53465249
Molecular FormulaC35H37BrF3N5O
Molecular Weight680.61 g/mol
Exact Mass679.21
IUPAC Name7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)cnc12)c1ccccc1
InChIInChI=1S/C35H37BrF3N5O/c1-23(24-9-4-2-5-10-24)41-34(45)31-29(22-43-17-13-28(14-18-43)44-15-6-3-7-16-44)32(42-30-20-27(36)21-40-33(30)31)25-11-8-12-26(19-25)35(37,38)39/h2,4-5,8-12,19-21,23,28H,3,6-7,13-18,22H2,1H3,(H,41,45)/t23-/m0/s1
InChIKeyIJOFRBRPHZCWIC-QHCPKHFHSA-N
XLogP8.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?
The IUPAC name of 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide (CID 53465249) is 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide.
What is the SMILES notation for 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?
The canonical SMILES for 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)cnc12)c1ccccc1.
What is the InChIKey of 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?
The InChIKey is IJOFRBRPHZCWIC-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H37BrF3N5O/c1-23(24-9-4-2-5-10-24)41-34(45)31-29(22-43-17-13-28(14-18-43)44-15-6-3-7-16-44)32(42-30-20-27(36)21-40-33(30)31)25-11-8-12-26(19-25)35(37,38)39/h2,4-5,8-12,19-21,23,28H,3,6-7,13-18,22H2,1H3,(H,41,45)/t23-/m0/s1.
What are the key properties of 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide?
7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 680.61 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 53465249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).