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

C35H37F4N5O — CID 53377562

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(F)c(C(F)(F)F)c2)nc2cccnc12)c1ccccc1
InChIInChI=1S/C35H37F4N5O/c1-23(24-9-4-2-5-10-24)41-34(45)31-27(22-43-19-14-26(15-20-43)44-17-6-3-7-18-44)32(42-30-11-8-16-40-33(30)31)25-12-13-29(36)28(21-25)35(37,38)39/h2,4-5,8-13,16,21,23,26H,3,6-7,14-15,17-20,22H2,1H3,(H,41,45)/t23-/m0/s1
InChIKeyBXTNCDDDVXWDMY-QHCPKHFHSA-N
MW619.71 g/mol
LogP7.40
Rot. Bonds7

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

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 53377562) has the molecular formula C35H37F4N5O and a molecular weight of 619.71 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide
PubChem CID53377562
Molecular FormulaC35H37F4N5O
Molecular Weight619.71 g/mol
Exact Mass619.29
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(F)c(C(F)(F)F)c2)nc2cccnc12)c1ccccc1
InChIInChI=1S/C35H37F4N5O/c1-23(24-9-4-2-5-10-24)41-34(45)31-27(22-43-19-14-26(15-20-43)44-17-6-3-7-18-44)32(42-30-11-8-16-40-33(30)31)25-12-13-29(36)28(21-25)35(37,38)39/h2,4-5,8-13,16,21,23,26H,3,6-7,14-15,17-20,22H2,1H3,(H,41,45)/t23-/m0/s1
InChIKeyBXTNCDDDVXWDMY-QHCPKHFHSA-N
XLogP7.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide (CID 53377562) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccc(F)c(C(F)(F)F)c2)nc2cccnc12)c1ccccc1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide?
The InChIKey is BXTNCDDDVXWDMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H37F4N5O/c1-23(24-9-4-2-5-10-24)41-34(45)31-27(22-43-19-14-26(15-20-43)44-17-6-3-7-18-44)32(42-30-11-8-16-40-33(30)31)25-12-13-29(36)28(21-25)35(37,38)39/h2,4-5,8-13,16,21,23,26H,3,6-7,14-15,17-20,22H2,1H3,(H,41,45)/t23-/m0/s1.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 619.71 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 53377562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).