N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide

C25H26F6N2O5 — CID 89026429

IUPACN-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CC(F)(F)F)CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O5/c1-15(34)17-4-7-20(19(12-17)25(29,30)31)38-18-5-2-16(3-6-18)14-32-22(36)23(8-10-37-11-9-23)33-21(35)13-24(26,27)28/h2-7,12,15,34H,8-11,13-14H2,1H3,(H,32,36)(H,33,35)
InChIKeyZFDNRNYUSOSUIF-UHFFFAOYSA-N
MW548.48 g/mol
LogP4.78
Rot. Bonds8

About N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide

N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide (PubChem CID 89026429) has the molecular formula C25H26F6N2O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide
PubChem CID89026429
Molecular FormulaC25H26F6N2O5
Molecular Weight548.48 g/mol
Exact Mass548.17
IUPAC NameN-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide
SMILESCC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CC(F)(F)F)CCOCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H26F6N2O5/c1-15(34)17-4-7-20(19(12-17)25(29,30)31)38-18-5-2-16(3-6-18)14-32-22(36)23(8-10-37-11-9-23)33-21(35)13-24(26,27)28/h2-7,12,15,34H,8-11,13-14H2,1H3,(H,32,36)(H,33,35)
InChIKeyZFDNRNYUSOSUIF-UHFFFAOYSA-N
XLogP4.78
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide with MolForge

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Related Compounds

N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
N-[1-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]-1-methylimidazole-2-carboxamide
CID 66792170
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 46911668
methyl 4-[[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]amino]-4-oxobutanoate
CID 66792611
1-[3-(dimethylamino)propanoylamino]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 25231369
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
CID 67534795
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 68725061
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854465
6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 89035809
CID 87152874
CID 87152874
N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 71024524
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide
CID 70854646

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide?
The IUPAC name of N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide (CID 89026429) is N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide.
What is the SMILES notation for N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide?
The canonical SMILES for N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide is CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CC(F)(F)F)CCOCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide?
The InChIKey is ZFDNRNYUSOSUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O5/c1-15(34)17-4-7-20(19(12-17)25(29,30)31)38-18-5-2-16(3-6-18)14-32-22(36)23(8-10-37-11-9-23)33-21(35)13-24(26,27)28/h2-7,12,15,34H,8-11,13-14H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide?
N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide has a molecular weight of 548.48 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methyl]-4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxamide is sourced from PubChem (CID 89026429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).