N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C25H26F3N3O2 — CID 25019046

IUPACN-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H26F3N3O2/c1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)31(20-8-9-20)21-10-12-24(16-29,13-11-21)19-3-2-14-30-15-19/h2-7,14-15,20-21,33H,8-13H2,1H3/t21?,23-,24?/m0/s1
InChIKeyATTORKVSFGMMEY-RZMWZJFBSA-N
MW457.50 g/mol
LogP4.86
Rot. Bonds5

About N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25019046) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25019046
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H26F3N3O2/c1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)31(20-8-9-20)21-10-12-24(16-29,13-11-21)19-3-2-14-30-15-19/h2-7,14-15,20-21,33H,8-13H2,1H3/t21?,23-,24?/m0/s1
InChIKeyATTORKVSFGMMEY-RZMWZJFBSA-N
XLogP4.86
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.86
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-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25019046) is N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-(4-cyano-4-pyridin-3-ylcyclohexyl)-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)(c3cccnc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is ATTORKVSFGMMEY-RZMWZJFBSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)31(20-8-9-20)21-10-12-24(16-29,13-11-21)19-3-2-14-30-15-19/h2-7,14-15,20-21,33H,8-13H2,1H3/t21?,23-,24?/m0/s1.
What are the key properties of N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-(4-cyano-4-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 457.50 g/mol, XLogP of 4.86, 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-pyridin-3-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25019046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).