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

C39H43F6N3O7S — CID 52913915

IUPACcis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]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(O)(c2ccccc2OC[C@H]2CC[C@@H](C(=O)O)C2)CC1
InChIInChI=1S/C39H43F6N3O7S/c1-2-7-30-37(55-26-21-31(56-23-26)39(43,44)45,13-6-17-48(30)33(49)32-28(38(40,41)42)9-5-16-46-32)35(52)47-18-14-36(53,15-19-47)27-8-3-4-10-29(27)54-22-24-11-12-25(20-24)34(50)51/h3-5,8-10,16,21,23-25,30,53H,2,6-7,11-15,17-20,22H2,1H3,(H,50,51)/t24-,25+,30+,37-/m0/s1
InChIKeyDEPPFYKQKJMFSO-IKXBOQRVSA-N
MW811.84 g/mol
LogP7.79
Rot. Bonds11

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

cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid (PubChem CID 52913915) has the molecular formula C39H43F6N3O7S and a molecular weight of 811.84 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid
PubChem CID52913915
Molecular FormulaC39H43F6N3O7S
Molecular Weight811.84 g/mol
Exact Mass811.27
IUPAC Namecis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]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(O)(c2ccccc2OC[C@H]2CC[C@@H](C(=O)O)C2)CC1
InChIInChI=1S/C39H43F6N3O7S/c1-2-7-30-37(55-26-21-31(56-23-26)39(43,44)45,13-6-17-48(30)33(49)32-28(38(40,41)42)9-5-16-46-32)35(52)47-18-14-36(53,15-19-47)27-8-3-4-10-29(27)54-22-24-11-12-25(20-24)34(50)51/h3-5,8-10,16,21,23-25,30,53H,2,6-7,11-15,17-20,22H2,1H3,(H,50,51)/t24-,25+,30+,37-/m0/s1
InChIKeyDEPPFYKQKJMFSO-IKXBOQRVSA-N
XLogP7.79
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid (CID 52913915) is cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]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(O)(c2ccccc2OC[C@H]2CC[C@@H](C(=O)O)C2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is DEPPFYKQKJMFSO-IKXBOQRVSA-N. The full InChI is InChI=1S/C39H43F6N3O7S/c1-2-7-30-37(55-26-21-31(56-23-26)39(43,44)45,13-6-17-48(30)33(49)32-28(38(40,41)42)9-5-16-46-32)35(52)47-18-14-36(53,15-19-47)27-8-3-4-10-29(27)54-22-24-11-12-25(20-24)34(50)51/h3-5,8-10,16,21,23-25,30,53H,2,6-7,11-15,17-20,22H2,1H3,(H,50,51)/t24-,25+,30+,37-/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 811.84 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 52913915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).