tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate

C34H45F3N6O5 — CID 67619430

IUPACtert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate
SMILESCC(C)COc1ccc(-n2nnnc2C(F)(F)F)cc1CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C34H45F3N6O5/c1-22(2)21-46-27-17-16-25(43-29(34(35,36)37)38-39-40-43)19-24(27)20-42(31(45)48-33(6,7)8)26-15-12-18-41(30(44)47-32(3,4)5)28(26)23-13-10-9-11-14-23/h9-11,13-14,16-17,19,22,26,28H,12,15,18,20-21H2,1-8H3/t26-,28-/m0/s1
InChIKeyOPPBFTJXZRDYGJ-XCZPVHLTSA-N
MW674.77 g/mol
LogP7.59
Rot. Bonds8

About tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate (PubChem CID 67619430) has the molecular formula C34H45F3N6O5 and a molecular weight of 674.77 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate
PubChem CID67619430
Molecular FormulaC34H45F3N6O5
Molecular Weight674.77 g/mol
Exact Mass674.34
IUPAC Nametert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate
SMILESCC(C)COc1ccc(-n2nnnc2C(F)(F)F)cc1CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C34H45F3N6O5/c1-22(2)21-46-27-17-16-25(43-29(34(35,36)37)38-39-40-43)19-24(27)20-42(31(45)48-33(6,7)8)26-15-12-18-41(30(44)47-32(3,4)5)28(26)23-13-10-9-11-14-23/h9-11,13-14,16-17,19,22,26,28H,12,15,18,20-21H2,1-8H3/t26-,28-/m0/s1
InChIKeyOPPBFTJXZRDYGJ-XCZPVHLTSA-N
XLogP7.59
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
CID 90820898
tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate
CID 90752043
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate
CID 87889355
4-benzhydryl-2-[[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674807
(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine
CID 143926537
tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 21202088
tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate
CID 150833800
ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine
CID 143317707
tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 162548380
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 177451833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate (CID 67619430) is tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate is CC(C)COc1ccc(-n2nnnc2C(F)(F)F)cc1CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is OPPBFTJXZRDYGJ-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H45F3N6O5/c1-22(2)21-46-27-17-16-25(43-29(34(35,36)37)38-39-40-43)19-24(27)20-42(31(45)48-33(6,7)8)26-15-12-18-41(30(44)47-32(3,4)5)28(26)23-13-10-9-11-14-23/h9-11,13-14,16-17,19,22,26,28H,12,15,18,20-21H2,1-8H3/t26-,28-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 674.77 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-[[2-(2-methylpropoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]amino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67619430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).