N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide

C29H28F4N4OS — CID 58961660

IUPACN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide
SMILESC[C@H](c1nc(C2CC2)cn1-c1ccc(C#N)cc1)N(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C1CCSCC1
InChIInChI=1S/C29H28F4N4OS/c1-18(28-35-26(21-5-6-21)17-36(28)22-7-2-19(16-34)3-8-22)37(23-10-12-39-13-11-23)27(38)15-20-4-9-25(30)24(14-20)29(31,32)33/h2-4,7-9,14,17-18,21,23H,5-6,10-13,15H2,1H3/t18-/m1/s1
InChIKeyNAXYHCOISBFKNT-GOSISDBHSA-N
MW556.63 g/mol
LogP6.81
Rot. Bonds7

About N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide

N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide (PubChem CID 58961660) has the molecular formula C29H28F4N4OS and a molecular weight of 556.63 g/mol. Its IUPAC name is N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide
PubChem CID58961660
Molecular FormulaC29H28F4N4OS
Molecular Weight556.63 g/mol
Exact Mass556.19
IUPAC NameN-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide
SMILESC[C@H](c1nc(C2CC2)cn1-c1ccc(C#N)cc1)N(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C1CCSCC1
InChIInChI=1S/C29H28F4N4OS/c1-18(28-35-26(21-5-6-21)17-36(28)22-7-2-19(16-34)3-8-22)37(23-10-12-39-13-11-23)27(38)15-20-4-9-25(30)24(14-20)29(31,32)33/h2-4,7-9,14,17-18,21,23H,5-6,10-13,15H2,1H3/t18-/m1/s1
InChIKeyNAXYHCOISBFKNT-GOSISDBHSA-N
XLogP6.81
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide?
The IUPAC name of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide (CID 58961660) is N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide?
The canonical SMILES for N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide is C[C@H](c1nc(C2CC2)cn1-c1ccc(C#N)cc1)N(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C1CCSCC1.
What is the InChIKey of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide?
The InChIKey is NAXYHCOISBFKNT-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28F4N4OS/c1-18(28-35-26(21-5-6-21)17-36(28)22-7-2-19(16-34)3-8-22)37(23-10-12-39-13-11-23)27(38)15-20-4-9-25(30)24(14-20)29(31,32)33/h2-4,7-9,14,17-18,21,23H,5-6,10-13,15H2,1H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide?
N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide has a molecular weight of 556.63 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(4-cyanophenyl)-4-cyclopropylimidazol-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(thian-4-yl)acetamide is sourced from PubChem (CID 58961660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).