(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide

C19H21F3N6O2 — CID 90646668

IUPAC(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1
InChIInChI=1S/C19H21F3N6O2/c1-12-24-26-28(25-12)11-14-10-15(19(20,21)22)7-5-13(14)6-8-17(29)27-9-3-4-16(27)18(30)23-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,23,30)/b8-6+/t16-/m0/s1
InChIKeyUBZJJDRRBVNKDM-BVBGJJFLSA-N
MW422.41 g/mol
LogP1.80
Rot. Bonds5

About (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 90646668) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID90646668
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1
InChIInChI=1S/C19H21F3N6O2/c1-12-24-26-28(25-12)11-14-10-15(19(20,21)22)7-5-13(14)6-8-17(29)27-9-3-4-16(27)18(30)23-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,23,30)/b8-6+/t16-/m0/s1
InChIKeyUBZJJDRRBVNKDM-BVBGJJFLSA-N
XLogP1.80
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(S,E)-N-Methyl-1-(3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl) phenyl)acryloyl)piperidine-2-carboxamide
CID 90645657
(E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)-1-(2-(trifluoromethyl)piperidin-1-yl)prop-2-en-1-one
CID 90645661
(S,E)-4,4-Difluoro-N-methyl-1-(3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)acryloyl)pyrrolidine-2-carboxamide
CID 90646669
(E)-1'-(3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)acryloyl)-[1,4'-bipiperidin]-2-one
CID 90646773
(R,E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)-1-(2-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 90647072
(S,E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)-1-(2-(trifluoromethyl)piperidin-1-yl)prop-2-en-1-one
CID 90647076
(E)-1-(1-(3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl) acryloyl)piperidin-4-yl)pyrrolidin-2-one
CID 117822080
(S,E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)-1-(2-(trifluoromethyl)pyrrolidin-1-yl)prop-2-en-1-one
CID 117822232
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138674
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139112
(2S,4R)-4-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139946
(2S,4R)-N-[(4-cyclopropyl-3-fluoro-5-methylphenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140116

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide (CID 90646668) is (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1.
What is the InChIKey of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is UBZJJDRRBVNKDM-BVBGJJFLSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-12-24-26-28(25-12)11-14-10-15(19(20,21)22)7-5-13(14)6-8-17(29)27-9-3-4-16(27)18(30)23-2/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,23,30)/b8-6+/t16-/m0/s1.
What are the key properties of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90646668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).