N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C23H26F3N3O3S — CID 25019044

IUPACN-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H26F3N3O3S/c1-21(32,23(24,25)26)15-4-2-14(3-5-15)19(30)29(16-6-7-16)17-8-10-22(11-9-17,20(27)31)18-12-33-13-28-18/h2-5,12-13,16-17,32H,6-11H2,1H3,(H2,27,31)/t17?,21-,22?/m0/s1
InChIKeyHVGIGYMHCQNTKF-LPBNZCGVSA-N
MW481.54 g/mol
LogP3.88
Rot. Bonds6

About N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25019044) has the molecular formula C23H26F3N3O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25019044
Molecular FormulaC23H26F3N3O3S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC NameN-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H26F3N3O3S/c1-21(32,23(24,25)26)15-4-2-14(3-5-15)19(30)29(16-6-7-16)17-8-10-22(11-9-17,20(27)31)18-12-33-13-28-18/h2-5,12-13,16-17,32H,6-11H2,1H3,(H2,27,31)/t17?,21-,22?/m0/s1
InChIKeyHVGIGYMHCQNTKF-LPBNZCGVSA-N
XLogP3.88
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25019044) is N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is HVGIGYMHCQNTKF-LPBNZCGVSA-N. The full InChI is InChI=1S/C23H26F3N3O3S/c1-21(32,23(24,25)26)15-4-2-14(3-5-15)19(30)29(16-6-7-16)17-8-10-22(11-9-17,20(27)31)18-12-33-13-28-18/h2-5,12-13,16-17,32H,6-11H2,1H3,(H2,27,31)/t17?,21-,22?/m0/s1.
What are the key properties of N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 481.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25019044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).