cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C50H61F3N6O12 — CID 166992231

IUPACcis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2onc(CC3CC[C@H](Oc4ccc(-c5onc(C)c5COC(=O)N(C)C5CCCC5)nc4C(F)(F)F)C[C@H]3C(=O)O)c2COC(=O)N(C)C2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C50H61F3N6O12/c1-27-36(25-66-48(64)58(3)31-11-5-6-12-31)43(70-56-27)39-19-21-42(45(55-39)50(51,52)53)69-34-17-16-29(35(24-34)47(62)63)23-40-37(26-67-49(65)59(4)32-13-7-8-14-32)44(71-57-40)38-18-20-41(28(2)54-38)68-33-15-9-10-30(22-33)46(60)61/h18-21,29-35H,5-17,22-26H2,1-4H3,(H,60,61)(H,62,63)/t29?,30-,33-,34-,35+/m0/s1
InChIKeyAUWWFEPFDSPPMY-YBZCILKGSA-N
MW995.06 g/mol
LogP9.96
Rot. Bonds16

About cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166992231) has the molecular formula C50H61F3N6O12 and a molecular weight of 995.06 g/mol. Its IUPAC name is cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID166992231
Molecular FormulaC50H61F3N6O12
Molecular Weight995.06 g/mol
Exact Mass994.43
IUPAC Namecis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2onc(CC3CC[C@H](Oc4ccc(-c5onc(C)c5COC(=O)N(C)C5CCCC5)nc4C(F)(F)F)C[C@H]3C(=O)O)c2COC(=O)N(C)C2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C50H61F3N6O12/c1-27-36(25-66-48(64)58(3)31-11-5-6-12-31)43(70-56-27)39-19-21-42(45(55-39)50(51,52)53)69-34-17-16-29(35(24-34)47(62)63)23-40-37(26-67-49(65)59(4)32-13-7-8-14-32)44(71-57-40)38-18-20-41(28(2)54-38)68-33-15-9-10-30(22-33)46(60)61/h18-21,29-35H,5-17,22-26H2,1-4H3,(H,60,61)(H,62,63)/t29?,30-,33-,34-,35+/m0/s1
InChIKeyAUWWFEPFDSPPMY-YBZCILKGSA-N
XLogP9.96
TPSA229.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.06
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009478
(1S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166853066
bis(trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid);trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-thiazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-thiazol-3-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163648801
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 151212977
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144157
3-[[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165056
trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-dimethylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163865320
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyl-1,2-oxazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 167131334
trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165065
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153718
trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155678006
[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 174050413

Frequently Asked Questions

What is the IUPAC name of cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166992231) is cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2onc(CC3CC[C@H](Oc4ccc(-c5onc(C)c5COC(=O)N(C)C5CCCC5)nc4C(F)(F)F)C[C@H]3C(=O)O)c2COC(=O)N(C)C2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is AUWWFEPFDSPPMY-YBZCILKGSA-N. The full InChI is InChI=1S/C50H61F3N6O12/c1-27-36(25-66-48(64)58(3)31-11-5-6-12-31)43(70-56-27)39-19-21-42(45(55-39)50(51,52)53)69-34-17-16-29(35(24-34)47(62)63)23-40-37(26-67-49(65)59(4)32-13-7-8-14-32)44(71-57-40)38-18-20-41(28(2)54-38)68-33-15-9-10-30(22-33)46(60)61/h18-21,29-35H,5-17,22-26H2,1-4H3,(H,60,61)(H,62,63)/t29?,30-,33-,34-,35+/m0/s1.
What are the key properties of cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 995.06 g/mol, XLogP of 9.96, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166992231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).