N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

C33H29F3N6O2 — CID 135126440

IUPACN-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2-c1cnn(C)c1
InChIInChI=1S/C33H29F3N6O2/c1-22-3-9-27(39-32(43)25-7-8-26(29(17-25)33(34,35)36)19-41-11-13-44-14-12-41)16-24(22)6-4-23-5-10-31-30(15-23)37-21-42(31)28-18-38-40(2)20-28/h3,5,7-10,15-18,20-21H,11-14,19H2,1-2H3,(H,39,43)
InChIKeyFLLUGTDVYBTZED-UHFFFAOYSA-N
MW598.63 g/mol
LogP5.57
Rot. Bonds5

About N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 135126440) has the molecular formula C33H29F3N6O2 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID135126440
Molecular FormulaC33H29F3N6O2
Molecular Weight598.63 g/mol
Exact Mass598.23
IUPAC NameN-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2-c1cnn(C)c1
InChIInChI=1S/C33H29F3N6O2/c1-22-3-9-27(39-32(43)25-7-8-26(29(17-25)33(34,35)36)19-41-11-13-44-14-12-41)16-24(22)6-4-23-5-10-31-30(15-23)37-21-42(31)28-18-38-40(2)20-28/h3,5,7-10,15-18,20-21H,11-14,19H2,1-2H3,(H,39,43)
InChIKeyFLLUGTDVYBTZED-UHFFFAOYSA-N
XLogP5.57
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 135126440) is N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2-c1cnn(C)c1.
What is the InChIKey of N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is FLLUGTDVYBTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O2/c1-22-3-9-27(39-32(43)25-7-8-26(29(17-25)33(34,35)36)19-41-11-13-44-14-12-41)16-24(22)6-4-23-5-10-31-30(15-23)37-21-42(31)28-18-38-40(2)20-28/h3,5,7-10,15-18,20-21H,11-14,19H2,1-2H3,(H,39,43).
What are the key properties of N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 598.63 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[1-(1-methylpyrazol-4-yl)benzimidazol-5-yl]ethynyl]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135126440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).