3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide

C40H46F6N4O8S2 — CID 75606755

IUPAC3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide
SMILESCCCC1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OC2CCC(C)(C(=O)NS(C)(=O)=O)C2)CC1
InChIInChI=1S/C40H46F6N4O8S2/c1-4-9-30-38(58-26-22-31(59-24-26)40(44,45)46,14-8-19-50(30)33(51)32-28(39(41,42)43)11-7-18-47-32)35(53)49-20-16-37(54,17-21-49)27-10-5-6-12-29(27)57-25-13-15-36(2,23-25)34(52)48-60(3,55)56/h5-7,10-12,18,22,24-25,30,54H,4,8-9,13-17,19-21,23H2,1-3H3,(H,48,52)
InChIKeyUIGANMQMCBFMGK-UHFFFAOYSA-N
MW888.95 g/mol
LogP6.93
Rot. Bonds11

About 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide

3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide (PubChem CID 75606755) has the molecular formula C40H46F6N4O8S2 and a molecular weight of 888.95 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide
PubChem CID75606755
Molecular FormulaC40H46F6N4O8S2
Molecular Weight888.95 g/mol
Exact Mass888.27
IUPAC Name3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide
SMILESCCCC1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OC2CCC(C)(C(=O)NS(C)(=O)=O)C2)CC1
InChIInChI=1S/C40H46F6N4O8S2/c1-4-9-30-38(58-26-22-31(59-24-26)40(44,45)46,14-8-19-50(30)33(51)32-28(39(41,42)43)11-7-18-47-32)35(53)49-20-16-37(54,17-21-49)27-10-5-6-12-29(27)57-25-13-15-36(2,23-25)34(52)48-60(3,55)56/h5-7,10-12,18,22,24-25,30,54H,4,8-9,13-17,19-21,23H2,1-3H3,(H,48,52)
InChIKeyUIGANMQMCBFMGK-UHFFFAOYSA-N
XLogP6.93
TPSA155.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide with MolForge

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Related Compounds

1-[(3R)-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]butyl]cyclobutane-1-carboxylic acid
CID 52914022
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 168293329
(1S,3R)-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]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide
CID 51049971
4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid
CID 52912985
4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]butanoic acid
CID 52912986
5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid
CID 52913109
1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]propyl]cyclobutane-1-carboxylic acid
CID 52913110
5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]pentanoic acid
CID 52913111
4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
CID 52913230
5-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
CID 52913231
4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
CID 52913347
3-[2-[4-carbamoyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanoic acid
CID 52913349

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide?
The IUPAC name of 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide (CID 75606755) is 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide?
The canonical SMILES for 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide is CCCC1N(C(=O)c2ncccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OC2CCC(C)(C(=O)NS(C)(=O)=O)C2)CC1.
What is the InChIKey of 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide?
The InChIKey is UIGANMQMCBFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F6N4O8S2/c1-4-9-30-38(58-26-22-31(59-24-26)40(44,45)46,14-8-19-50(30)33(51)32-28(39(41,42)43)11-7-18-47-32)35(53)49-20-16-37(54,17-21-49)27-10-5-6-12-29(27)57-25-13-15-36(2,23-25)34(52)48-60(3,55)56/h5-7,10-12,18,22,24-25,30,54H,4,8-9,13-17,19-21,23H2,1-3H3,(H,48,52).
What are the key properties of 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide?
3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide has a molecular weight of 888.95 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-1-[2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methyl-N-methylsulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 75606755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).