N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C25H25F3N4O2 — CID 72700005

IUPACN-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N[C@H]1CCC[C@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/C25H25F3N4O2/c1-3-22(33)29-18-8-5-9-19(14-18)32-21-11-10-15(2)12-20(21)30-24(32)31-23(34)16-6-4-7-17(13-16)25(26,27)28/h3-4,6-7,10-13,18-19H,1,5,8-9,14H2,2H3,(H,29,33)(H,30,31,34)/t18-,19-/m0/s1
InChIKeyJFCPIPVOYQAKKQ-OALUTQOASA-N
MW470.50 g/mol
LogP5.40
Rot. Bonds5

About N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 72700005) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID72700005
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC NameN-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N[C@H]1CCC[C@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/C25H25F3N4O2/c1-3-22(33)29-18-8-5-9-19(14-18)32-21-11-10-15(2)12-20(21)30-24(32)31-23(34)16-6-4-7-17(13-16)25(26,27)28/h3-4,6-7,10-13,18-19H,1,5,8-9,14H2,2H3,(H,29,33)(H,30,31,34)/t18-,19-/m0/s1
InChIKeyJFCPIPVOYQAKKQ-OALUTQOASA-N
XLogP5.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 72700005) is N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N[C@H]1CCC[C@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.
What is the InChIKey of N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JFCPIPVOYQAKKQ-OALUTQOASA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-3-22(33)29-18-8-5-9-19(14-18)32-21-11-10-15(2)12-20(21)30-24(32)31-23(34)16-6-4-7-17(13-16)25(26,27)28/h3-4,6-7,10-13,18-19H,1,5,8-9,14H2,2H3,(H,29,33)(H,30,31,34)/t18-,19-/m0/s1.
What are the key properties of N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 470.50 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72700005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).