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

C21H23FN6O2 — CID 42274787

IUPAC(2S,4S)-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-/m0/s1
InChIKeyAOAZMHQFMDXMDR-HEEXFUCXSA-N
MW410.45 g/mol
LogP2.09
Rot. Bonds8

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

(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42274787) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S,4S)-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,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42274787
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(2S,4S)-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-/m0/s1
InChIKeyAOAZMHQFMDXMDR-HEEXFUCXSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-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,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42274787) is (2S,4S)-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,4S)-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,4S)-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,4S)-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-HEEXFUCXSA-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-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(furan-2-yl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-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,4S)-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 42274787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).