methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate

C23H25F3N6O3 — CID 57395688

IUPACmethyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H25F3N6O3/c1-34-20-9-8-17(32-21(23(24,25)26)28-29-30-32)12-16(20)13-27-19-10-11-31(22(33)35-2)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,27H,10-11,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeySRPGJTDSNNPYQF-OALUTQOASA-N
MW490.49 g/mol
LogP3.40
Rot. Bonds6

About methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate

methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate (PubChem CID 57395688) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate
PubChem CID57395688
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Namemethyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H25F3N6O3/c1-34-20-9-8-17(32-21(23(24,25)26)28-29-30-32)12-16(20)13-27-19-10-11-31(22(33)35-2)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,27H,10-11,13-14H2,1-2H3/t18-,19-/m0/s1
InChIKeySRPGJTDSNNPYQF-OALUTQOASA-N
XLogP3.40
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine
CID 127943
(18F)Spa-RQ
CID 6914513
(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 127944
(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
N-{2-[(3R,4S)-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenylpiperidin-1-yl]-2-oxoethyl}acetamide
CID 11852872
1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
CID 57393954
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
(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
CID 57399171
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400916
N-[2-[(3R,4R)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 57402691

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate (CID 57395688) is methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate is COC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.
What is the InChIKey of methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
The InChIKey is SRPGJTDSNNPYQF-OALUTQOASA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-34-20-9-8-17(32-21(23(24,25)26)28-29-30-32)12-16(20)13-27-19-10-11-31(22(33)35-2)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,27H,10-11,13-14H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 57395688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).