N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C27H25F3N6O2 — CID 25169560

IUPACN-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(CNC2CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C27H25F3N6O2/c1-16-5-6-17(11-24(16)36-15-23(34-35-36)18-4-3-9-31-13-18)26(37)33-22-12-20(27(28,29)30)10-19(25(22)38-2)14-32-21-7-8-21/h3-6,9-13,15,21,32H,7-8,14H2,1-2H3,(H,33,37)
InChIKeyCRNDNSXCBRDBON-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.17
Rot. Bonds8

About N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 25169560) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID25169560
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC NameN-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(CNC2CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C27H25F3N6O2/c1-16-5-6-17(11-24(16)36-15-23(34-35-36)18-4-3-9-31-13-18)26(37)33-22-12-20(27(28,29)30)10-19(25(22)38-2)14-32-21-7-8-21/h3-6,9-13,15,21,32H,7-8,14H2,1-2H3,(H,33,37)
InChIKeyCRNDNSXCBRDBON-UHFFFAOYSA-N
XLogP5.17
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 25169560) is N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(CNC2CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.
What is the InChIKey of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is CRNDNSXCBRDBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-16-5-6-17(11-24(16)36-15-23(34-35-36)18-4-3-9-31-13-18)26(37)33-22-12-20(27(28,29)30)10-19(25(22)38-2)14-32-21-7-8-21/h3-6,9-13,15,21,32H,7-8,14H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 522.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 25169560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).