[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate

C21H21F5N4O4 — CID 175396226

IUPAC[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
SMILESCc1ccc(Nc2cc(OC(F)(F)F)ccn2)cc1C(=O)N1CC(F)(F)CCC1COC(N)=O
InChIInChI=1S/C21H21F5N4O4/c1-12-2-3-13(29-17-9-15(5-7-28-17)34-21(24,25)26)8-16(12)18(31)30-11-20(22,23)6-4-14(30)10-33-19(27)32/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H2,27,32)(H,28,29)
InChIKeyWVBAWSRRBPPWGZ-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.37
Rot. Bonds6

About [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate

[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate (PubChem CID 175396226) has the molecular formula C21H21F5N4O4 and a molecular weight of 488.41 g/mol. Its IUPAC name is [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate.

Molecular Properties

Compound Name[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
PubChem CID175396226
Molecular FormulaC21H21F5N4O4
Molecular Weight488.41 g/mol
Exact Mass488.15
IUPAC Name[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
SMILESCc1ccc(Nc2cc(OC(F)(F)F)ccn2)cc1C(=O)N1CC(F)(F)CCC1COC(N)=O
InChIInChI=1S/C21H21F5N4O4/c1-12-2-3-13(29-17-9-15(5-7-28-17)34-21(24,25)26)8-16(12)18(31)30-11-20(22,23)6-4-14(30)10-33-19(27)32/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H2,27,32)(H,28,29)
InChIKeyWVBAWSRRBPPWGZ-UHFFFAOYSA-N
XLogP4.37
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396225
[5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-4-carbonyl]piperidin-2-yl]methyl carbamate
CID 175396184
[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid
CID 175717505
[(2R)-5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidine-4-carbonyl]piperidin-2-yl]methyl N-tert-butylcarbamate
CID 175396215
[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
CID 170192188
[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396233
N-[[1-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036173
N-[[1-[6-[(4-cyclobutyloxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036164
ethyl 3-methyl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-2-carboxylate
CID 162721731
2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 174049608
[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396220
2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide
CID 172625066

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate?
The IUPAC name of [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate (CID 175396226) is [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate.
What is the SMILES notation for [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate?
The canonical SMILES for [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate is Cc1ccc(Nc2cc(OC(F)(F)F)ccn2)cc1C(=O)N1CC(F)(F)CCC1COC(N)=O.
What is the InChIKey of [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate?
The InChIKey is WVBAWSRRBPPWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O4/c1-12-2-3-13(29-17-9-15(5-7-28-17)34-21(24,25)26)8-16(12)18(31)30-11-20(22,23)6-4-14(30)10-33-19(27)32/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H2,27,32)(H,28,29).
What are the key properties of [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate?
[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate has a molecular weight of 488.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate is sourced from PubChem (CID 175396226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).