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

C21H23FN6O2 — CID 26344801

IUPAC(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccco1
InChIInChI=1S/C21H23FN6O2/c22-17-7-5-16(6-8-17)9-10-23-21(29)20-13-18(28-15-24-25-26-28)14-27(20)11-1-3-19-4-2-12-30-19/h1-8,12,15,18,20H,9-11,13-14H2,(H,23,29)/b3-1+/t18-,20+/m1/s1
InChIKeyAOAZMHQFMDXMDR-JHVDWUCWSA-N
MW410.45 g/mol
LogP2.09
Rot. Bonds8

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

(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26344801) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID26344801
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccco1
InChIInChI=1S/C21H23FN6O2/c22-17-7-5-16(6-8-17)9-10-23-21(29)20-13-18(28-15-24-25-26-28)14-27(20)11-1-3-19-4-2-12-30-19/h1-8,12,15,18,20H,9-11,13-14H2,(H,23,29)/b3-1+/t18-,20+/m1/s1
InChIKeyAOAZMHQFMDXMDR-JHVDWUCWSA-N
XLogP2.09
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.09
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
1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986136
1-[(R)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986137
[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7140960
[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7140961
3-fluoro-N-[1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidin-1-ium-4-yl]benzamide
CID 7412091
[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7436636
[(S)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7436639
(4R)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 25365029
(4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26337191
(4R)-1-[2-(allyloxy)benzyl]-N-[2-(4-fluorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26351275

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26344801) is (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccco1.
What is the InChIKey of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is AOAZMHQFMDXMDR-JHVDWUCWSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-17-7-5-16(6-8-17)9-10-23-21(29)20-13-18(28-15-24-25-26-28)14-27(20)11-1-3-19-4-2-12-30-19/h1-8,12,15,18,20H,9-11,13-14H2,(H,23,29)/b3-1+/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26344801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).