3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide

C25H29N5O — CID 166629702

IUPAC3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide
SMILESCNCc1ccc(C(=O)Nc2cccc([C@H]3[C@H](C)[C@H]3c3nncn3C)c2)cc1C1CC1
InChIInChI=1S/C25H29N5O/c1-15-22(23(15)24-29-27-14-30(24)3)17-5-4-6-20(11-17)28-25(31)18-9-10-19(13-26-2)21(12-18)16-7-8-16/h4-6,9-12,14-16,22-23,26H,7-8,13H2,1-3H3,(H,28,31)/t15-,22+,23+/m0/s1
InChIKeyNWCKXHOPJNMVQZ-WADWEFIESA-N
MW415.54 g/mol
LogP4.18
Rot. Bonds7

About 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide

3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide (PubChem CID 166629702) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide
PubChem CID166629702
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide
SMILESCNCc1ccc(C(=O)Nc2cccc([C@H]3[C@H](C)[C@H]3c3nncn3C)c2)cc1C1CC1
InChIInChI=1S/C25H29N5O/c1-15-22(23(15)24-29-27-14-30(24)3)17-5-4-6-20(11-17)28-25(31)18-9-10-19(13-26-2)21(12-18)16-7-8-16/h4-6,9-12,14-16,22-23,26H,7-8,13H2,1-3H3,(H,28,31)/t15-,22+,23+/m0/s1
InChIKeyNWCKXHOPJNMVQZ-WADWEFIESA-N
XLogP4.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-(3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-4-methylbenzamide
CID 25059321
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869060
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
3-[3-[5-[[[(1R)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324511
3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324541
3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324632
12-(4-Methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 137238781
US9290457, Example 1.61
CID 124081341
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349719
4-(trifluoromethyl)-2-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 139349910
6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349992
2-[3-[1,1-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350062

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide?
The IUPAC name of 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide (CID 166629702) is 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide.
What is the SMILES notation for 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide?
The canonical SMILES for 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide is CNCc1ccc(C(=O)Nc2cccc([C@H]3[C@H](C)[C@H]3c3nncn3C)c2)cc1C1CC1.
What is the InChIKey of 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide?
The InChIKey is NWCKXHOPJNMVQZ-WADWEFIESA-N. The full InChI is InChI=1S/C25H29N5O/c1-15-22(23(15)24-29-27-14-30(24)3)17-5-4-6-20(11-17)28-25(31)18-9-10-19(13-26-2)21(12-18)16-7-8-16/h4-6,9-12,14-16,22-23,26H,7-8,13H2,1-3H3,(H,28,31)/t15-,22+,23+/m0/s1.
What are the key properties of 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide?
3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(methylaminomethyl)-N-[3-[(1S,2S,3R)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]benzamide is sourced from PubChem (CID 166629702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).