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

C30H29F4N5O2 — CID 146455874

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OCC(F)(F)F)c1
InChIInChI=1S/C30H29F4N5O2/c1-18-12-21(7-8-25(18)31)26(20-5-6-20)37-27(40)23-14-19(16-39-11-10-38(2)29(39)35)13-22(15-23)24-4-3-9-36-28(24)41-17-30(32,33)34/h3-4,7-15,20,26,35H,5-6,16-17H2,1-2H3,(H,37,40)/b35-29+/t26-/m0/s1
InChIKeyBIDWMLNMDVPPLD-HPLGPWMWSA-N
MW567.59 g/mol
LogP5.69
Rot. Bonds9

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (PubChem CID 146455874) has the molecular formula C30H29F4N5O2 and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
PubChem CID146455874
Molecular FormulaC30H29F4N5O2
Molecular Weight567.59 g/mol
Exact Mass567.23
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OCC(F)(F)F)c1
InChIInChI=1S/C30H29F4N5O2/c1-18-12-21(7-8-25(18)31)26(20-5-6-20)37-27(40)23-14-19(16-39-11-10-38(2)29(39)35)13-22(15-23)24-4-3-9-36-28(24)41-17-30(32,33)34/h3-4,7-15,20,26,35H,5-6,16-17H2,1-2H3,(H,37,40)/b35-29+/t26-/m0/s1
InChIKeyBIDWMLNMDVPPLD-HPLGPWMWSA-N
XLogP5.69
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,3-Bis-(4-fluorophenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475365
N-[3,3-Bis-(4-fluorophenyl)-propyl]-2-(2,2,2-trifluoro-ethoxy)-isonicotinamide
CID 44475061
N-({1-[4-(6-Methoxy-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46927117
N-[2-[[1-[4-(2-methoxypyridin-4-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46944853
N-[(1S)-1-Cyclopropyl-2,2,2-trifluoroethyl]-6-[(3-fluorophenyl)methoxy]-3-pyridinecarboxamide
CID 58368069
US10807959, Example 50
CID 146370718
US10807959, Example 46
CID 146370721
US10807959, Example 48
CID 146370761
US10807959, Example 49
CID 146371094
US10844044, Example 127
CID 146455719
US10844044, Example 330
CID 146455788
US10844044, Example 261
CID 146455803

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (CID 146455874) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OCC(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The InChIKey is BIDWMLNMDVPPLD-HPLGPWMWSA-N. The full InChI is InChI=1S/C30H29F4N5O2/c1-18-12-21(7-8-25(18)31)26(20-5-6-20)37-27(40)23-14-19(16-39-11-10-38(2)29(39)35)13-22(15-23)24-4-3-9-36-28(24)41-17-30(32,33)34/h3-4,7-15,20,26,35H,5-6,16-17H2,1-2H3,(H,37,40)/b35-29+/t26-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide has a molecular weight of 567.59 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).