ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

C29H28F9N5O5S — CID 86626495

IUPACethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3nc(C)ccc3OS(=O)(=O)C(F)(F)F)nc2)CC1
InChIInChI=1S/C29H28F9N5O5S/c1-3-47-25(44)19-6-8-42(9-7-19)22-13-39-26(40-14-22)43(15-18-10-20(27(30,31)32)12-21(11-18)28(33,34)35)16-23-24(5-4-17(2)41-23)48-49(45,46)29(36,37)38/h4-5,10-14,19H,3,6-9,15-16H2,1-2H3
InChIKeyAOHWBDNULMLAPT-UHFFFAOYSA-N
MW729.62 g/mol
LogP6.43
Rot. Bonds10

About ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (PubChem CID 86626495) has the molecular formula C29H28F9N5O5S and a molecular weight of 729.62 g/mol. Its IUPAC name is ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
PubChem CID86626495
Molecular FormulaC29H28F9N5O5S
Molecular Weight729.62 g/mol
Exact Mass729.17
IUPAC Nameethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3nc(C)ccc3OS(=O)(=O)C(F)(F)F)nc2)CC1
InChIInChI=1S/C29H28F9N5O5S/c1-3-47-25(44)19-6-8-42(9-7-19)22-13-39-26(40-14-22)43(15-18-10-20(27(30,31)32)12-21(11-18)28(33,34)35)16-23-24(5-4-17(2)41-23)48-49(45,46)29(36,37)38/h4-5,10-14,19H,3,6-9,15-16H2,1-2H3
InChIKeyAOHWBDNULMLAPT-UHFFFAOYSA-N
XLogP6.43
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
CID 87069603
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[ethoxycarbonyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 87263186
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808431
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 24759433
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184
ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
CID 142759729
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
CID 162681755
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
CID 11686139
ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
CID 86626824
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 58808419

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (CID 86626495) is ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)Cc3nc(C)ccc3OS(=O)(=O)C(F)(F)F)nc2)CC1.
What is the InChIKey of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
The InChIKey is AOHWBDNULMLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F9N5O5S/c1-3-47-25(44)19-6-8-42(9-7-19)22-13-39-26(40-14-22)43(15-18-10-20(27(30,31)32)12-21(11-18)28(33,34)35)16-23-24(5-4-17(2)41-23)48-49(45,46)29(36,37)38/h4-5,10-14,19H,3,6-9,15-16H2,1-2H3.
What are the key properties of ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate has a molecular weight of 729.62 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 86626495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).