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

C26H28F3N3O2 — CID 25015964

IUPACN-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H28F3N3O2/c1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)32(20-9-10-20)21-11-13-25(14-12-21,15-16-30)22-4-2-3-17-31-22/h2-8,17,20-21,34H,9-15H2,1H3/t21?,24-,25?/m0/s1
InChIKeyWKNVFCXCSRJOSW-QNVARPAVSA-N
MW471.52 g/mol
LogP5.25
Rot. Bonds6

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

N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25015964) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25015964
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC NameN-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H28F3N3O2/c1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)32(20-9-10-20)21-11-13-25(14-12-21,15-16-30)22-4-2-3-17-31-22/h2-8,17,20-21,34H,9-15H2,1H3/t21?,24-,25?/m0/s1
InChIKeyWKNVFCXCSRJOSW-QNVARPAVSA-N
XLogP5.25
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25015964) is N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is WKNVFCXCSRJOSW-QNVARPAVSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)32(20-9-10-20)21-11-13-25(14-12-21,15-16-30)22-4-2-3-17-31-22/h2-8,17,20-21,34H,9-15H2,1H3/t21?,24-,25?/m0/s1.
What are the key properties of N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 471.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25015964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).