(2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H21F3N6O2 — CID 25365029

IUPAC(2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccco1
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)16-5-1-4-15(10-16)12-25-20(31)19-11-17(30-14-26-27-28-30)13-29(19)8-2-6-18-7-3-9-32-18/h1-7,9-10,14,17,19H,8,11-13H2,(H,25,31)/b6-2+/t17-,19+/m1/s1
InChIKeyWCZMVNSLXIQHJU-BMCBWADJSA-N
MW446.43 g/mol
LogP2.93
Rot. Bonds7

About (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 25365029) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID25365029
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccco1
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)16-5-1-4-15(10-16)12-25-20(31)19-11-17(30-14-26-27-28-30)13-29(19)8-2-6-18-7-3-9-32-18/h1-7,9-10,14,17,19H,8,11-13H2,(H,25,31)/b6-2+/t17-,19+/m1/s1
InChIKeyWCZMVNSLXIQHJU-BMCBWADJSA-N
XLogP2.93
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 45870109
3-fluoro-N-[1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]benzamide
CID 1445134
3-fluoro-N-[1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-1-ium-4-yl]benzamide
CID 7412091
(4R)-1-(2-ethoxybenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 26336071
(4R)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 26337707
(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 26343054
(4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26344801
(4R)-1-(4-methoxybenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 26345848
(4R)-1-[2-(allyloxy)benzyl]-N-[2-(4-fluorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26351275
(4R)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 26361124
(4R)-1-(3-methoxybenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 42167157
(4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 42274787

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 25365029) is (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccco1.
What is the InChIKey of (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WCZMVNSLXIQHJU-BMCBWADJSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-21(23,24)16-5-1-4-15(10-16)12-25-20(31)19-11-17(30-14-26-27-28-30)13-29(19)8-2-6-18-7-3-9-32-18/h1-7,9-10,14,17,19H,8,11-13H2,(H,25,31)/b6-2+/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25365029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).