tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate

C27H33F3N6O3 — CID 90752043

IUPACtert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H](C)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C27H33F3N6O3/c1-17(20-15-19(11-12-23(20)38-5)36-24(27(28,29)30)32-33-34-36)31-22-13-14-35(25(37)39-26(2,3)4)16-21(22)18-9-7-6-8-10-18/h6-12,15,17,21-22,31H,13-14,16H2,1-5H3/t17-,21-,22-/m0/s1
InChIKeyTYWPTWCKTSVMTD-HSQYWUDLSA-N
MW546.59 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate (PubChem CID 90752043) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate
PubChem CID90752043
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC Nametert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H](C)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C27H33F3N6O3/c1-17(20-15-19(11-12-23(20)38-5)36-24(27(28,29)30)32-33-34-36)31-22-13-14-35(25(37)39-26(2,3)4)16-21(22)18-9-7-6-8-10-18/h6-12,15,17,21-22,31H,13-14,16H2,1-5H3/t17-,21-,22-/m0/s1
InChIKeyTYWPTWCKTSVMTD-HSQYWUDLSA-N
XLogP5.13
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 69350768
N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]-N-methylformamide;hydrochloride
CID 87914427
ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine
CID 143317707
[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 23080102
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3-phenylpiperidin-4-amine;hydrochloride
CID 69060465
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
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
CID 146401909

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate (CID 90752043) is tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate is COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H](C)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate?
The InChIKey is TYWPTWCKTSVMTD-HSQYWUDLSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-17(20-15-19(11-12-23(20)38-5)36-24(27(28,29)30)32-33-34-36)31-22-13-14-35(25(37)39-26(2,3)4)16-21(22)18-9-7-6-8-10-18/h6-12,15,17,21-22,31H,13-14,16H2,1-5H3/t17-,21-,22-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate has a molecular weight of 546.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[(1S)-1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethyl]amino]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 90752043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).