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

C30H29F4N5O3 — CID 146456022

IUPACN-[cyclopropyl-(3,5-dimethoxyphenyl)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)NC(c2cc(OC)cc(OC)c2)C2CC2)cc(-c2ncc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C30H29F4N5O3/c1-38-6-7-39(29(38)35)16-17-8-19(27-25(30(32,33)34)13-22(31)15-36-27)10-21(9-17)28(40)37-26(18-4-5-18)20-11-23(41-2)14-24(12-20)42-3/h6-15,18,26,35H,4-5,16H2,1-3H3,(H,37,40)/b35-29+
InChIKeyKBQZVFHNXFUGGQ-OZMGXUMRSA-N
MW583.59 g/mol
LogP5.47
Rot. Bonds9

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

N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456022) has the molecular formula C30H29F4N5O3 and a molecular weight of 583.59 g/mol. Its IUPAC name is N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146456022
Molecular FormulaC30H29F4N5O3
Molecular Weight583.59 g/mol
Exact Mass583.22
IUPAC NameN-[cyclopropyl-(3,5-dimethoxyphenyl)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)NC(c2cc(OC)cc(OC)c2)C2CC2)cc(-c2ncc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C30H29F4N5O3/c1-38-6-7-39(29(38)35)16-17-8-19(27-25(30(32,33)34)13-22(31)15-36-27)10-21(9-17)28(40)37-26(18-4-5-18)20-11-23(41-2)14-24(12-20)42-3/h6-15,18,26,35H,4-5,16H2,1-3H3,(H,37,40)/b35-29+
InChIKeyKBQZVFHNXFUGGQ-OZMGXUMRSA-N
XLogP5.47
TPSA94.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456022) is N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[cyclopropyl-(3,5-dimethoxyphenyl)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)NC(c2cc(OC)cc(OC)c2)C2CC2)cc(-c2ncc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is KBQZVFHNXFUGGQ-OZMGXUMRSA-N. The full InChI is InChI=1S/C30H29F4N5O3/c1-38-6-7-39(29(38)35)16-17-8-19(27-25(30(32,33)34)13-22(31)15-36-27)10-21(9-17)28(40)37-26(18-4-5-18)20-11-23(41-2)14-24(12-20)42-3/h6-15,18,26,35H,4-5,16H2,1-3H3,(H,37,40)/b35-29+.
What are the key properties of N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 583.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(3,5-dimethoxyphenyl)methyl]-3-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).