4-[4-fluoro-2-[4-(methyliminomethyl)-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

C38H41F7N4O6S — CID 155066414

IUPAC4-[4-fluoro-2-[4-(methyliminomethyl)-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
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(/C=N/C)(c2cc(F)ccc2OCCCC(=O)O)CC1
InChIInChI=1S/C38H41F7N4O6S/c1-3-6-30-36(55-25-20-31(56-22-25)38(43,44)45,11-5-15-49(30)33(52)26-21-47-14-10-27(26)37(40,41)42)34(53)48-16-12-35(13-17-48,23-46-2)28-19-24(39)8-9-29(28)54-18-4-7-32(50)51/h8-10,14,19-23,30H,3-7,11-13,15-18H2,1-2H3,(H,50,51)/b46-23+/t30-,36+/m1/s1
InChIKeyNNSNMMKQSYDFII-ATUCXPTQSA-N
MW814.82 g/mol
LogP8.05
Rot. Bonds13

About 4-[4-fluoro-2-[4-(methyliminomethyl)-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

4-[4-fluoro-2-[4-(methyliminomethyl)-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 (PubChem CID 155066414) has the molecular formula C38H41F7N4O6S and a molecular weight of 814.82 g/mol. Its IUPAC name is 4-[4-fluoro-2-[4-(methyliminomethyl)-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.

Molecular Properties

Compound Name4-[4-fluoro-2-[4-(methyliminomethyl)-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
PubChem CID155066414
Molecular FormulaC38H41F7N4O6S
Molecular Weight814.82 g/mol
Exact Mass814.26
IUPAC Name4-[4-fluoro-2-[4-(methyliminomethyl)-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
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(/C=N/C)(c2cc(F)ccc2OCCCC(=O)O)CC1
InChIInChI=1S/C38H41F7N4O6S/c1-3-6-30-36(55-25-20-31(56-22-25)38(43,44)45,11-5-15-49(30)33(52)26-21-47-14-10-27(26)37(40,41)42)34(53)48-16-12-35(13-17-48,23-46-2)28-19-24(39)8-9-29(28)54-18-4-7-32(50)51/h8-10,14,19-23,30H,3-7,11-13,15-18H2,1-2H3,(H,50,51)/b46-23+/t30-,36+/m1/s1
InChIKeyNNSNMMKQSYDFII-ATUCXPTQSA-N
XLogP8.05
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.82
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-fluoro-2-[4-(methyliminomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[4-(methyliminomethyl)-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?
The IUPAC name of 4-[4-fluoro-2-[4-(methyliminomethyl)-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 155066414) is 4-[4-fluoro-2-[4-(methyliminomethyl)-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.
What is the SMILES notation for 4-[4-fluoro-2-[4-(methyliminomethyl)-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?
The canonical SMILES for 4-[4-fluoro-2-[4-(methyliminomethyl)-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 is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(/C=N/C)(c2cc(F)ccc2OCCCC(=O)O)CC1.
What is the InChIKey of 4-[4-fluoro-2-[4-(methyliminomethyl)-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?
The InChIKey is NNSNMMKQSYDFII-ATUCXPTQSA-N. The full InChI is InChI=1S/C38H41F7N4O6S/c1-3-6-30-36(55-25-20-31(56-22-25)38(43,44)45,11-5-15-49(30)33(52)26-21-47-14-10-27(26)37(40,41)42)34(53)48-16-12-35(13-17-48,23-46-2)28-19-24(39)8-9-29(28)54-18-4-7-32(50)51/h8-10,14,19-23,30H,3-7,11-13,15-18H2,1-2H3,(H,50,51)/b46-23+/t30-,36+/m1/s1.
What are the key properties of 4-[4-fluoro-2-[4-(methyliminomethyl)-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?
4-[4-fluoro-2-[4-(methyliminomethyl)-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 has a molecular weight of 814.82 g/mol, XLogP of 8.05, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[4-(methyliminomethyl)-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 is sourced from PubChem (CID 155066414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).