methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate

C27H29F3N2O4 — CID 69172754

IUPACmethyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1
InChIInChI=1S/C27H29F3N2O4/c1-18-23(31-25(36-18)20-8-10-21(11-9-20)27(28,29)30)14-16-35-22-12-6-19(7-13-22)17-32-15-4-3-5-24(32)26(33)34-2/h6-13,24H,3-5,14-17H2,1-2H3
InChIKeyKYSRPGYTHASHHL-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.82
Rot. Bonds8

About methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate

methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate (PubChem CID 69172754) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
PubChem CID69172754
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Namemethyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1
InChIInChI=1S/C27H29F3N2O4/c1-18-23(31-25(36-18)20-8-10-21(11-9-20)27(28,29)30)14-16-35-22-12-6-19(7-13-22)17-32-15-4-3-5-24(32)26(33)34-2/h6-13,24H,3-5,14-17H2,1-2H3
InChIKeyKYSRPGYTHASHHL-UHFFFAOYSA-N
XLogP5.82
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-2-carboxylate
CID 25452915
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
methyl 1-[[4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69171870
2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69198745
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262
methyl (2S)-1-[[4-[2-(5-methylsulfonyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69199437
1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 69171245
methyl (2R)-1-[[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69170817
1-[[3-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69189492
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 24851440
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate (CID 69172754) is methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1.
What is the InChIKey of methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate?
The InChIKey is KYSRPGYTHASHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-18-23(31-25(36-18)20-8-10-21(11-9-20)27(28,29)30)14-16-35-22-12-6-19(7-13-22)17-32-15-4-3-5-24(32)26(33)34-2/h6-13,24H,3-5,14-17H2,1-2H3.
What are the key properties of methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate?
methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 69172754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).