(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide

C25H28F3N7O2 — CID 57399171

IUPAC(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)cc3c2OCC3)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28F3N7O2/c1-2-29-24(36)34-10-8-21(20(15-34)16-6-4-3-5-7-16)30-14-18-13-19(12-17-9-11-37-22(17)18)35-23(25(26,27)28)31-32-33-35/h3-7,12-13,20-21,30H,2,8-11,14-15H2,1H3,(H,29,36)/t20-,21-/m0/s1
InChIKeyKFUPBBFSUUJFFY-SFTDATJTSA-N
MW515.54 g/mol
LogP3.29
Rot. Bonds6

About (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide

(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide (PubChem CID 57399171) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
PubChem CID57399171
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)cc3c2OCC3)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H28F3N7O2/c1-2-29-24(36)34-10-8-21(20(15-34)16-6-4-3-5-7-16)30-14-18-13-19(12-17-9-11-37-22(17)18)35-23(25(26,27)28)31-32-33-35/h3-7,12-13,20-21,30H,2,8-11,14-15H2,1H3,(H,29,36)/t20-,21-/m0/s1
InChIKeyKFUPBBFSUUJFFY-SFTDATJTSA-N
XLogP3.29
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide with MolForge

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(18F)Spa-RQ
CID 6914513
(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
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
3-[2-Methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-phenyl]-6-phenyl-1-oxa-7-aza-spiro[4.5]decane
CID 10004377
(3S,5S,10S)-5-(4-Fluoro-phenyl)-10-[2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-phenyl]-1,8-dioxa-4-aza-spiro[5.5]undecane
CID 44318589
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 57390402

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide?
The IUPAC name of (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) is (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide is CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)cc3c2OCC3)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide?
The InChIKey is KFUPBBFSUUJFFY-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-2-29-24(36)34-10-8-21(20(15-34)16-6-4-3-5-7-16)30-14-18-13-19(12-17-9-11-37-22(17)18)35-23(25(26,27)28)31-32-33-35/h3-7,12-13,20-21,30H,2,8-11,14-15H2,1H3,(H,29,36)/t20-,21-/m0/s1.
What are the key properties of (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide?
(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide is sourced from PubChem (CID 57399171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).