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

C26H26F3N5O5 — CID 46207232

IUPACN-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CCOCC1
InChIInChI=1S/C26H26F3N5O5/c1-30-24(37)21(16-8-11-38-12-9-16)34-23(36)20-6-5-19(39-20)17-4-2-3-15(13-17)14-32-22(35)18-7-10-31-25(33-18)26(27,28)29/h2-7,10,13,16,21H,8-9,11-12,14H2,1H3,(H,30,37)(H,32,35)(H,34,36)/t21-/m0/s1
InChIKeyFUTAWINRXHDAMN-NRFANRHFSA-N
MW545.52 g/mol
LogP2.96
Rot. Bonds8

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

N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 46207232) has the molecular formula C26H26F3N5O5 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID46207232
Molecular FormulaC26H26F3N5O5
Molecular Weight545.52 g/mol
Exact Mass545.19
IUPAC NameN-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CCOCC1
InChIInChI=1S/C26H26F3N5O5/c1-30-24(37)21(16-8-11-38-12-9-16)34-23(36)20-6-5-19(39-20)17-4-2-3-15(13-17)14-32-22(35)18-7-10-31-25(33-18)26(27,28)29/h2-7,10,13,16,21H,8-9,11-12,14H2,1H3,(H,30,37)(H,32,35)(H,34,36)/t21-/m0/s1
InChIKeyFUTAWINRXHDAMN-NRFANRHFSA-N
XLogP2.96
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 46207232) is N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-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]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(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]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is FUTAWINRXHDAMN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F3N5O5/c1-30-24(37)21(16-8-11-38-12-9-16)34-23(36)20-6-5-19(39-20)17-4-2-3-15(13-17)14-32-22(35)18-7-10-31-25(33-18)26(27,28)29/h2-7,10,13,16,21H,8-9,11-12,14H2,1H3,(H,30,37)(H,32,35)(H,34,36)/t21-/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]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[[3-[5-[[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 46207232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).