trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid

C39H42F6N4O6S — CID 148951572

IUPACtrans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCCC[C@H]1N(C(O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2O[C@H]2CC[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C39H42F6N4O6S/c1-2-7-30-37(55-26-21-31(56-22-26)39(43,44)45,13-6-17-49(30)33(50)32-28(38(40,41)42)9-5-16-47-32)35(53)48-18-14-36(23-46,15-19-48)27-8-3-4-10-29(27)54-25-12-11-24(20-25)34(51)52/h3-5,8-10,16,21-22,24-25,30,33,50H,2,6-7,11-15,17-20H2,1H3,(H,51,52)/t24-,25-,30+,33?,37-/m0/s1
InChIKeyPQBCCPNBPKVIDO-GMQABZKFSA-N
MW808.84 g/mol
LogP7.97
Rot. Bonds11

About trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid

trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 148951572) has the molecular formula C39H42F6N4O6S and a molecular weight of 808.84 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid
PubChem CID148951572
Molecular FormulaC39H42F6N4O6S
Molecular Weight808.84 g/mol
Exact Mass808.27
IUPAC Nametrans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid
SMILESCCC[C@H]1N(C(O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2O[C@H]2CC[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C39H42F6N4O6S/c1-2-7-30-37(55-26-21-31(56-22-26)39(43,44)45,13-6-17-49(30)33(50)32-28(38(40,41)42)9-5-16-47-32)35(53)48-18-14-36(23-46,15-19-48)27-8-3-4-10-29(27)54-25-12-11-24(20-25)34(51)52/h3-5,8-10,16,21-22,24-25,30,33,50H,2,6-7,11-15,17-20H2,1H3,(H,51,52)/t24-,25-,30+,33?,37-/m0/s1
InChIKeyPQBCCPNBPKVIDO-GMQABZKFSA-N
XLogP7.97
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid (CID 148951572) is trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid is CCC[C@H]1N(C(O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2O[C@H]2CC[C@H](C(=O)O)C2)CC1.
What is the InChIKey of trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid?
The InChIKey is PQBCCPNBPKVIDO-GMQABZKFSA-N. The full InChI is InChI=1S/C39H42F6N4O6S/c1-2-7-30-37(55-26-21-31(56-22-26)39(43,44)45,13-6-17-49(30)33(50)32-28(38(40,41)42)9-5-16-47-32)35(53)48-18-14-36(23-46,15-19-48)27-8-3-4-10-29(27)54-25-12-11-24(20-25)34(51)52/h3-5,8-10,16,21-22,24-25,30,33,50H,2,6-7,11-15,17-20H2,1H3,(H,51,52)/t24-,25-,30+,33?,37-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 808.84 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-[4-cyano-1-[(2R,3S)-1-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 148951572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).