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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide

C40H45F6N5O6S2 — CID 88854449

IUPAC5-[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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide
SMILESC=S(C)(=O)NC(=O)CCCCOc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1
InChIInChI=1S/C40H45F6N5O6S2/c1-4-11-31-38(57-27-24-32(58-25-27)40(44,45)46,16-10-20-51(31)35(53)34-29(39(41,42)43)13-9-19-48-34)36(54)50-21-17-37(26-47,18-22-50)28-12-5-6-14-30(28)56-23-8-7-15-33(52)49-59(2,3)55/h5-6,9,12-14,19,24-25,31H,2,4,7-8,10-11,15-18,20-23H2,1,3H3,(H,49,52,55)/t31-,38+,59?/m1/s1
InChIKeyXIXZLFXVQAXRSB-ZEWXWBTISA-N
MW869.95 g/mol
LogP7.41
Rot. Bonds14

About 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide

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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide (PubChem CID 88854449) has the molecular formula C40H45F6N5O6S2 and a molecular weight of 869.95 g/mol. Its IUPAC name is 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide.

Molecular Properties

Compound Name5-[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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide
PubChem CID88854449
Molecular FormulaC40H45F6N5O6S2
Molecular Weight869.95 g/mol
Exact Mass869.27
IUPAC Name5-[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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide
SMILESC=S(C)(=O)NC(=O)CCCCOc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1
InChIInChI=1S/C40H45F6N5O6S2/c1-4-11-31-38(57-27-24-32(58-25-27)40(44,45)46,16-10-20-51(31)35(53)34-29(39(41,42)43)13-9-19-48-34)36(54)50-21-17-37(26-47,18-22-50)28-12-5-6-14-30(28)56-23-8-7-15-33(52)49-59(2,3)55/h5-6,9,12-14,19,24-25,31H,2,4,7-8,10-11,15-18,20-23H2,1,3H3,(H,49,52,55)/t31-,38+,59?/m1/s1
InChIKeyXIXZLFXVQAXRSB-ZEWXWBTISA-N
XLogP7.41
TPSA141.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.95
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide?
The IUPAC name of 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide (CID 88854449) is 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide.
What is the SMILES notation for 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide?
The canonical SMILES for 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide is C=S(C)(=O)NC(=O)CCCCOc1ccccc1C1(C#N)CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3ncccc3C(F)(F)F)[C@@H]2CCC)CC1.
What is the InChIKey of 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide?
The InChIKey is XIXZLFXVQAXRSB-ZEWXWBTISA-N. The full InChI is InChI=1S/C40H45F6N5O6S2/c1-4-11-31-38(57-27-24-32(58-25-27)40(44,45)46,16-10-20-51(31)35(53)34-29(39(41,42)43)13-9-19-48-34)36(54)50-21-17-37(26-47,18-22-50)28-12-5-6-14-30(28)56-23-8-7-15-33(52)49-59(2,3)55/h5-6,9,12-14,19,24-25,31H,2,4,7-8,10-11,15-18,20-23H2,1,3H3,(H,49,52,55)/t31-,38+,59?/m1/s1.
What are the key properties of 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide?
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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide has a molecular weight of 869.95 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]phenoxy]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pentanamide is sourced from PubChem (CID 88854449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).