tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate

C24H31F5N2O4 — CID 143604054

IUPACtert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESC=C[C@](C)(C(F)F)[C@H](C)OC1(C(=O)OC(C)(C)C)CCCN(C(=O)c2cnccc2C(F)(F)F)C1
InChIInChI=1S/C24H31F5N2O4/c1-7-22(6,19(25)26)15(2)34-23(20(33)35-21(3,4)5)10-8-12-31(14-23)18(32)16-13-30-11-9-17(16)24(27,28)29/h7,9,11,13,15,19H,1,8,10,12,14H2,2-6H3/t15-,22-,23?/m0/s1
InChIKeyQMWYVEVFQYKYIS-ICVDZLAYSA-N
MW506.51 g/mol
LogP5.28
Rot. Bonds7

About tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate

tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 143604054) has the molecular formula C24H31F5N2O4 and a molecular weight of 506.51 g/mol. Its IUPAC name is tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
PubChem CID143604054
Molecular FormulaC24H31F5N2O4
Molecular Weight506.51 g/mol
Exact Mass506.22
IUPAC Nametert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESC=C[C@](C)(C(F)F)[C@H](C)OC1(C(=O)OC(C)(C)C)CCCN(C(=O)c2cnccc2C(F)(F)F)C1
InChIInChI=1S/C24H31F5N2O4/c1-7-22(6,19(25)26)15(2)34-23(20(33)35-21(3,4)5)10-8-12-31(14-23)18(32)16-13-30-11-9-17(16)24(27,28)29/h7,9,11,13,15,19H,1,8,10,12,14H2,2-6H3/t15-,22-,23?/m0/s1
InChIKeyQMWYVEVFQYKYIS-ICVDZLAYSA-N
XLogP5.28
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate (CID 143604054) is tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate is C=C[C@](C)(C(F)F)[C@H](C)OC1(C(=O)OC(C)(C)C)CCCN(C(=O)c2cnccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is QMWYVEVFQYKYIS-ICVDZLAYSA-N. The full InChI is InChI=1S/C24H31F5N2O4/c1-7-22(6,19(25)26)15(2)34-23(20(33)35-21(3,4)5)10-8-12-31(14-23)18(32)16-13-30-11-9-17(16)24(27,28)29/h7,9,11,13,15,19H,1,8,10,12,14H2,2-6H3/t15-,22-,23?/m0/s1.
What are the key properties of tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 506.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S,3S)-3-(difluoromethyl)-3-methylpent-4-en-2-yl]oxy-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 143604054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).