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

C28H23Cl2F4N5O — CID 146455825

IUPACN-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ncc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C28H23Cl2F4N5O/c1-38-6-7-39(27(38)35)14-15-8-18(25-21(28(32,33)34)12-20(31)13-36-25)10-19(9-15)26(40)37-24(16-2-3-16)17-4-5-22(29)23(30)11-17/h4-13,16,24,35H,2-3,14H2,1H3,(H,37,40)/b35-27+/t24-/m0/s1
InChIKeyLNETWEXBHUOMLE-CBGLEEMUSA-N
MW592.42 g/mol
LogP6.76
Rot. Bonds7

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

N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455825) has the molecular formula C28H23Cl2F4N5O and a molecular weight of 592.42 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146455825
Molecular FormulaC28H23Cl2F4N5O
Molecular Weight592.42 g/mol
Exact Mass591.12
IUPAC NameN-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ncc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C28H23Cl2F4N5O/c1-38-6-7-39(27(38)35)14-15-8-18(25-21(28(32,33)34)12-20(31)13-36-25)10-19(9-15)26(40)37-24(16-2-3-16)17-4-5-22(29)23(30)11-17/h4-13,16,24,35H,2-3,14H2,1H3,(H,37,40)/b35-27+/t24-/m0/s1
InChIKeyLNETWEXBHUOMLE-CBGLEEMUSA-N
XLogP6.76
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.42
LogP ≤ 56.76
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-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455825) is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2ncc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is LNETWEXBHUOMLE-CBGLEEMUSA-N. The full InChI is InChI=1S/C28H23Cl2F4N5O/c1-38-6-7-39(27(38)35)14-15-8-18(25-21(28(32,33)34)12-20(31)13-36-25)10-19(9-15)26(40)37-24(16-2-3-16)17-4-5-22(29)23(30)11-17/h4-13,16,24,35H,2-3,14H2,1H3,(H,37,40)/b35-27+/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 592.42 g/mol, XLogP of 6.76, 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-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).