(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C22H23ClN6O — CID 42468776

IUPAC(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccccc1
InChIInChI=1S/C22H23ClN6O/c23-20-11-5-4-10-18(20)14-24-22(30)21-13-19(29-16-25-26-27-29)15-28(21)12-6-9-17-7-2-1-3-8-17/h1-11,16,19,21H,12-15H2,(H,24,30)/b9-6+/t19-,21+/m1/s1
InChIKeyCZSUXNJZSWHNNV-KJRVTTDBSA-N
MW422.92 g/mol
LogP2.97
Rot. Bonds7

About (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42468776) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42468776
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccccc1
InChIInChI=1S/C22H23ClN6O/c23-20-11-5-4-10-18(20)14-24-22(30)21-13-19(29-16-25-26-27-29)15-28(21)12-6-9-17-7-2-1-3-8-17/h1-11,16,19,21H,12-15H2,(H,24,30)/b9-6+/t19-,21+/m1/s1
InChIKeyCZSUXNJZSWHNNV-KJRVTTDBSA-N
XLogP2.97
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26363313
(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26342872
(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126467649
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42407429
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(2S,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652528
(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 171138270
(2S,4R)-N-benzhydryl-1-(naphthalen-2-ylmethyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42538957
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110387587
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 72920956

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42468776) is (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is O=C(NCc1ccccc1Cl)[C@@H]1C[C@@H](n2cnnn2)CN1C/C=C/c1ccccc1.
What is the InChIKey of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is CZSUXNJZSWHNNV-KJRVTTDBSA-N. The full InChI is InChI=1S/C22H23ClN6O/c23-20-11-5-4-10-18(20)14-24-22(30)21-13-19(29-16-25-26-27-29)15-28(21)12-6-9-17-7-2-1-3-8-17/h1-11,16,19,21H,12-15H2,(H,24,30)/b9-6+/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42468776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).