1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H23ClF3N5O4 — CID 167795546

IUPAC1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCc1n[nH]c(CNC(=O)C2CCCN2Cc2ccc(Cl)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN5O2.C2HF3O2/c1-25-11-16-20-15(21-22-16)9-19-17(24)14-3-2-8-23(14)10-12-4-6-13(18)7-5-12;3-2(4,5)1(6)7/h4-7,14H,2-3,8-11H2,1H3,(H,19,24)(H,20,21,22);(H,6,7)
InChIKeyAJHFCEVPMFSQLY-UHFFFAOYSA-N
MW477.87 g/mol
LogP2.52
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167795546) has the molecular formula C19H23ClF3N5O4 and a molecular weight of 477.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167795546
Molecular FormulaC19H23ClF3N5O4
Molecular Weight477.87 g/mol
Exact Mass477.14
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCc1n[nH]c(CNC(=O)C2CCCN2Cc2ccc(Cl)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN5O2.C2HF3O2/c1-25-11-16-20-15(21-22-16)9-19-17(24)14-3-2-8-23(14)10-12-4-6-13(18)7-5-12;3-2(4,5)1(6)7/h4-7,14H,2-3,8-11H2,1H3,(H,19,24)(H,20,21,22);(H,6,7)
InChIKeyAJHFCEVPMFSQLY-UHFFFAOYSA-N
XLogP2.52
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide
CID 91763258
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
N-[(4-chlorophenyl)methyl]-1-[[3-(3-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134800440
(2S)-1-benzyl-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 95772040
3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 125118795
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
1-[(4-fluorophenyl)methyl]-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120887115
(2R)-1-benzyl-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 124620835
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960
(2S)-1-benzyl-N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 91788449
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(2R)-1-[(4-fluorophenyl)methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 95786833

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 167795546) is 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is COCc1n[nH]c(CNC(=O)C2CCCN2Cc2ccc(Cl)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AJHFCEVPMFSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2.C2HF3O2/c1-25-11-16-20-15(21-22-16)9-19-17(24)14-3-2-8-23(14)10-12-4-6-13(18)7-5-12;3-2(4,5)1(6)7/h4-7,14H,2-3,8-11H2,1H3,(H,19,24)(H,20,21,22);(H,6,7).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.87 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).