trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H25F2N3O6 — CID 150134920

IUPACtrans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cc(F)cc(F)c1
InChIInChI=1S/C25H25F2N3O6/c1-14-21(12-29-25(33)34-13-15-7-17(26)10-18(27)8-15)23(36-30-14)22-6-5-20(11-28-22)35-19-4-2-3-16(9-19)24(31)32/h5-8,10-11,16,19H,2-4,9,12-13H2,1H3,(H,29,33)(H,31,32)/t16-,19-/m0/s1
InChIKeyFCAPERMOYXRXGX-LPHOPBHVSA-N
MW501.49 g/mol
LogP4.77
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 150134920) has the molecular formula C25H25F2N3O6 and a molecular weight of 501.49 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID150134920
Molecular FormulaC25H25F2N3O6
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Nametrans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cc(F)cc(F)c1
InChIInChI=1S/C25H25F2N3O6/c1-14-21(12-29-25(33)34-13-15-7-17(26)10-18(27)8-15)23(36-30-14)22-6-5-20(11-28-22)35-19-4-2-3-16(9-19)24(31)32/h5-8,10-11,16,19H,2-4,9,12-13H2,1H3,(H,29,33)(H,31,32)/t16-,19-/m0/s1
InChIKeyFCAPERMOYXRXGX-LPHOPBHVSA-N
XLogP4.77
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[5-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]ethyl N-phenylcarbamate
CID 71453717
2-[5-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]ethyl N-ethylcarbamate
CID 71457187
trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 142610742
trans-(1S,3S)-3-[[6-[4-[(benzylsulfonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 150336102
trans-(1S,3S)-3-[[6-[4-[[(4-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 152069844
trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009485
trans-(1S,3S)-3-[[6-[4-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153676
trans-(1S,3S)-3-[[6-[4-[[butyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155180705
2-[5-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]ethyl N-phenylcarbamate
CID 71455446
2-[5-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,2-oxazol-3-yl]ethyl N-ethylcarbamate
CID 71460849
6-[3-(3,4-Difluoro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-N-(2-hydroxy-2-methyl-propyl)-nicotinamide
CID 57520580
(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 60141376

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 150134920) is trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cc(F)cc(F)c1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is FCAPERMOYXRXGX-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H25F2N3O6/c1-14-21(12-29-25(33)34-13-15-7-17(26)10-18(27)8-15)23(36-30-14)22-6-5-20(11-28-22)35-19-4-2-3-16(9-19)24(31)32/h5-8,10-11,16,19H,2-4,9,12-13H2,1H3,(H,29,33)(H,31,32)/t16-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 501.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[4-[[(3,5-difluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150134920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).