5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide

C27H29F3N4O4 — CID 175210073

IUPAC5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide
SMILESNC(=O)CCCCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCC4CCOCC4)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C27H29F3N4O4/c28-27(29,30)21-7-5-17(3-1-2-4-23(31)35)13-20(21)26-33-22(14-24(36)34-26)19-6-8-25(32-15-19)38-16-18-9-11-37-12-10-18/h5-8,13-15,18H,1-4,9-12,16H2,(H2,31,35)(H,33,34,36)
InChIKeyAUAJBTSPFKMAIC-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.52
Rot. Bonds10

About 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide

5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 175210073) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide
PubChem CID175210073
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide
SMILESNC(=O)CCCCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCC4CCOCC4)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C27H29F3N4O4/c28-27(29,30)21-7-5-17(3-1-2-4-23(31)35)13-20(21)26-33-22(14-24(36)34-26)19-6-8-25(32-15-19)38-16-18-9-11-37-12-10-18/h5-8,13-15,18H,1-4,9-12,16H2,(H2,31,35)(H,33,34,36)
InChIKeyAUAJBTSPFKMAIC-UHFFFAOYSA-N
XLogP4.52
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
CID 175208680
2-methyl-N-[[3-[6-oxo-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301953
4-[6-(3-ethoxypropoxy)-3-pyridinyl]-2-[5-[(2-methylpropylamino)methyl]-2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 150104147
3-[3-[4-[6-(cyclopropylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2,4-difluorophenyl]-2,2-dimethylpropanamide
CID 175218053
3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175369719
5-[6-(cyclopentylmethoxy)-3-pyridinyl]pentanoic acid
CID 174523049
2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883407
3-[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175210116
5-[4-(oxan-4-ylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487366
2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301881
N,N-dimethyl-6-(oxan-4-ylmethoxy)pyridine-3-carboxamide
CID 91815390
[6-(oxan-4-ylmethoxy)-3-pyridinyl]boronic acid
CID 71093696

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide (CID 175210073) is 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide is NC(=O)CCCCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCC4CCOCC4)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is AUAJBTSPFKMAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c28-27(29,30)21-7-5-17(3-1-2-4-23(31)35)13-20(21)26-33-22(14-24(36)34-26)19-6-8-25(32-15-19)38-16-18-9-11-37-12-10-18/h5-8,13-15,18H,1-4,9-12,16H2,(H2,31,35)(H,33,34,36).
What are the key properties of 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide?
5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 530.55 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 175210073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).