N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C22H24N6O2 — CID 55863137

IUPACN-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C22H24N6O2/c29-21(19-8-6-17(7-9-19)14-28-16-23-15-25-28)24-13-18-4-3-5-20(12-18)26-22(30)27-10-1-2-11-27/h3-9,12,15-16H,1-2,10-11,13-14H2,(H,24,29)(H,26,30)
InChIKeyGGZXNYKUTYYAKE-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.88
Rot. Bonds6

About N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55863137) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID55863137
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C22H24N6O2/c29-21(19-8-6-17(7-9-19)14-28-16-23-15-25-28)24-13-18-4-3-5-20(12-18)26-22(30)27-10-1-2-11-27/h3-9,12,15-16H,1-2,10-11,13-14H2,(H,24,29)(H,26,30)
InChIKeyGGZXNYKUTYYAKE-UHFFFAOYSA-N
XLogP2.88
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(4-cyclohexylbenzoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 52690341
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
3-ethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 118761559
(3R)-1-(4-chlorobenzoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 51960621
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
N-[3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524787
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743688
2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
CID 119182068

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 55863137) is N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is GGZXNYKUTYYAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-21(19-8-6-17(7-9-19)14-28-16-23-15-25-28)24-13-18-4-3-5-20(12-18)26-22(30)27-10-1-2-11-27/h3-9,12,15-16H,1-2,10-11,13-14H2,(H,24,29)(H,26,30).
What are the key properties of N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55863137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).