N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C27H27F3N4O5 — CID 46207292

IUPACN-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CCOCC1
InChIInChI=1S/C27H27F3N4O5/c1-31-26(37)23(17-10-12-38-13-11-17)34-25(36)21-9-8-20(39-21)18-5-2-4-16(14-18)15-32-24(35)19-6-3-7-22(33-19)27(28,29)30/h2-9,14,17,23H,10-13,15H2,1H3,(H,31,37)(H,32,35)(H,34,36)/t23-/m0/s1
InChIKeyBAKKSMNSYICTIW-QHCPKHFHSA-N
MW544.53 g/mol
LogP3.56
Rot. Bonds8

About N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 46207292) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID46207292
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC NameN-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CCOCC1
InChIInChI=1S/C27H27F3N4O5/c1-31-26(37)23(17-10-12-38-13-11-17)34-25(36)21-9-8-20(39-21)18-5-2-4-16(14-18)15-32-24(35)19-6-3-7-22(33-19)27(28,29)30/h2-9,14,17,23H,10-13,15H2,1H3,(H,31,37)(H,32,35)(H,34,36)/t23-/m0/s1
InChIKeyBAKKSMNSYICTIW-QHCPKHFHSA-N
XLogP3.56
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 46207292) is N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CCOCC1.
What is the InChIKey of N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BAKKSMNSYICTIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-31-26(37)23(17-10-12-38-13-11-17)34-25(36)21-9-8-20(39-21)18-5-2-4-16(14-18)15-32-24(35)19-6-3-7-22(33-19)27(28,29)30/h2-9,14,17,23H,10-13,15H2,1H3,(H,31,37)(H,32,35)(H,34,36)/t23-/m0/s1.
What are the key properties of N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 46207292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).