N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C27H26F3N3O2 — CID 25018032

IUPACN-[4-cyano-4-(4-cyanophenyl)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)(c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H26F3N3O2/c1-25(35,27(28,29)30)20-8-4-19(5-9-20)24(34)33(22-10-11-22)23-12-14-26(17-32,15-13-23)21-6-2-18(16-31)3-7-21/h2-9,22-23,35H,10-15H2,1H3/t23?,25-,26?/m0/s1
InChIKeyBYOASLXCOMWGNB-DHWVBAGJSA-N
MW481.52 g/mol
LogP5.34
Rot. Bonds5

About N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25018032) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25018032
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[4-cyano-4-(4-cyanophenyl)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)(c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H26F3N3O2/c1-25(35,27(28,29)30)20-8-4-19(5-9-20)24(34)33(22-10-11-22)23-12-14-26(17-32,15-13-23)21-6-2-18(16-31)3-7-21/h2-9,22-23,35H,10-15H2,1H3/t23?,25-,26?/m0/s1
InChIKeyBYOASLXCOMWGNB-DHWVBAGJSA-N
XLogP5.34
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25018032) is N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-cyano-4-(4-cyanophenyl)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)(c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is BYOASLXCOMWGNB-DHWVBAGJSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-25(35,27(28,29)30)20-8-4-19(5-9-20)24(34)33(22-10-11-22)23-12-14-26(17-32,15-13-23)21-6-2-18(16-31)3-7-21/h2-9,22-23,35H,10-15H2,1H3/t23?,25-,26?/m0/s1.
What are the key properties of N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 481.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-4-(4-cyanophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25018032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).