trans-(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

C40H46F6N4O8S2 — CID 51049971

IUPACtrans-(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
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@](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)/t25-,30-,36+,38+/m1/s1
InChIKeyUIGANMQMCBFMGK-JSYJHKLXSA-N
MW888.95 g/mol
LogP6.93
Rot. Bonds11

About trans-(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

trans-(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 (PubChem CID 51049971) has the molecular formula C40H46F6N4O8S2 and a molecular weight of 888.95 g/mol. Its IUPAC name is trans-(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.

Molecular Properties

Compound Nametrans-(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
PubChem CID51049971
Molecular FormulaC40H46F6N4O8S2
Molecular Weight888.95 g/mol
Exact Mass888.27
IUPAC Nametrans-(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
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@](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)/t25-,30-,36+,38+/m1/s1
InChIKeyUIGANMQMCBFMGK-JSYJHKLXSA-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 trans-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(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?
The IUPAC name of trans-(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) is trans-(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.
What is the SMILES notation for trans-(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?
The canonical SMILES for trans-(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 is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@](C)(C(=O)NS(C)(=O)=O)C2)CC1.
What is the InChIKey of trans-(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?
The InChIKey is UIGANMQMCBFMGK-JSYJHKLXSA-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)/t25-,30-,36+,38+/m1/s1.
What are the key properties of trans-(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?
trans-(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 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 trans-(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 is sourced from PubChem (CID 51049971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).