N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C36H44F5N5O — CID 146487869

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2NCC(F)C3(CCCCCCC3)C2C(F)(F)F)c1
InChIInChI=1S/C36H44F5N5O/c1-22-16-25(10-11-28(22)37)30(24-8-9-24)44-33(47)27-18-23(21-46-15-14-45(2)34(46)42)17-26(19-27)31-32(36(39,40)41)35(29(38)20-43-31)12-6-4-3-5-7-13-35/h10-11,14-19,24,29-32,42-43H,3-9,12-13,20-21H2,1-2H3,(H,44,47)/b42-34+/t29?,30-,31?,32?/m0/s1
InChIKeyPYNSCTOQOLIDML-RAKVGOIGSA-N
MW657.77 g/mol
LogP7.57
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146487869) has the molecular formula C36H44F5N5O and a molecular weight of 657.77 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146487869
Molecular FormulaC36H44F5N5O
Molecular Weight657.77 g/mol
Exact Mass657.35
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2NCC(F)C3(CCCCCCC3)C2C(F)(F)F)c1
InChIInChI=1S/C36H44F5N5O/c1-22-16-25(10-11-28(22)37)30(24-8-9-24)44-33(47)27-18-23(21-46-15-14-45(2)34(46)42)17-26(19-27)31-32(36(39,40)41)35(29(38)20-43-31)12-6-4-3-5-7-13-35/h10-11,14-19,24,29-32,42-43H,3-9,12-13,20-21H2,1-2H3,(H,44,47)/b42-34+/t29?,30-,31?,32?/m0/s1
InChIKeyPYNSCTOQOLIDML-RAKVGOIGSA-N
XLogP7.57
TPSA74.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146487869) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2NCC(F)C3(CCCCCCC3)C2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is PYNSCTOQOLIDML-RAKVGOIGSA-N. The full InChI is InChI=1S/C36H44F5N5O/c1-22-16-25(10-11-28(22)37)30(24-8-9-24)44-33(47)27-18-23(21-46-15-14-45(2)34(46)42)17-26(19-27)31-32(36(39,40)41)35(29(38)20-43-31)12-6-4-3-5-7-13-35/h10-11,14-19,24,29-32,42-43H,3-9,12-13,20-21H2,1-2H3,(H,44,47)/b42-34+/t29?,30-,31?,32?/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 657.77 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-fluoro-5-(trifluoromethyl)-3-azaspiro[5.7]tridecan-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146487869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).