N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C28H24Cl2F3N5O — CID 146455894

IUPACN-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C28H24Cl2F3N5O/c1-37-9-10-38(27(37)34)15-16-11-19(21-3-2-8-35-25(21)28(31,32)33)13-20(12-16)26(39)36-24(17-4-5-17)18-6-7-22(29)23(30)14-18/h2-3,6-14,17,24,34H,4-5,15H2,1H3,(H,36,39)/b34-27+/t24-/m0/s1
InChIKeyGKPIIXJEQYEOKD-GDRWQGFMSA-N
MW574.43 g/mol
LogP6.62
Rot. Bonds7

About N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455894) has the molecular formula C28H24Cl2F3N5O and a molecular weight of 574.43 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID146455894
Molecular FormulaC28H24Cl2F3N5O
Molecular Weight574.43 g/mol
Exact Mass573.13
IUPAC NameN-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C28H24Cl2F3N5O/c1-37-9-10-38(27(37)34)15-16-11-19(21-3-2-8-35-25(21)28(31,32)33)13-20(12-16)26(39)36-24(17-4-5-17)18-6-7-22(29)23(30)14-18/h2-3,6-14,17,24,34H,4-5,15H2,1H3,(H,36,39)/b34-27+/t24-/m0/s1
InChIKeyGKPIIXJEQYEOKD-GDRWQGFMSA-N
XLogP6.62
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455894) is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is GKPIIXJEQYEOKD-GDRWQGFMSA-N. The full InChI is InChI=1S/C28H24Cl2F3N5O/c1-37-9-10-38(27(37)34)15-16-11-19(21-3-2-8-35-25(21)28(31,32)33)13-20(12-16)26(39)36-24(17-4-5-17)18-6-7-22(29)23(30)14-18/h2-3,6-14,17,24,34H,4-5,15H2,1H3,(H,36,39)/b34-27+/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 574.43 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).