N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide

C23H24F3N5O2 — CID 146456041

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(OC(F)(F)F)cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c1
InChIInChI=1S/C23H24F3N5O2/c1-14-5-6-28-19(9-14)20(16-3-4-16)29-21(32)17-10-15(11-18(12-17)33-23(24,25)26)13-31-8-7-30(2)22(31)27/h5-12,16,20,27H,3-4,13H2,1-2H3,(H,29,32)/b27-22+
InChIKeyGLTBQXGLLMFNRI-HPNDGRJYSA-N
MW459.47 g/mol
LogP3.84
Rot. Bonds7

About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 146456041) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide
PubChem CID146456041
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(OC(F)(F)F)cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c1
InChIInChI=1S/C23H24F3N5O2/c1-14-5-6-28-19(9-14)20(16-3-4-16)29-21(32)17-10-15(11-18(12-17)33-23(24,25)26)13-31-8-7-30(2)22(31)27/h5-12,16,20,27H,3-4,13H2,1-2H3,(H,29,32)/b27-22+
InChIKeyGLTBQXGLLMFNRI-HPNDGRJYSA-N
XLogP3.84
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide (CID 146456041) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(OC(F)(F)F)cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is GLTBQXGLLMFNRI-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-14-5-6-28-19(9-14)20(16-3-4-16)29-21(32)17-10-15(11-18(12-17)33-23(24,25)26)13-31-8-7-30(2)22(31)27/h5-12,16,20,27H,3-4,13H2,1-2H3,(H,29,32)/b27-22+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 459.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).