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

C27H29F3N2O2 — CID 25017529

IUPACN-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H29F3N2O2/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)32(22-11-12-22)23-13-15-26(16-14-23,17-18-31)21-5-3-2-4-6-21/h2-10,22-23,34H,11-17H2,1H3/t23?,25-,26?/m0/s1
InChIKeyVXJGTBXOTCXIKG-DHWVBAGJSA-N
MW470.54 g/mol
LogP5.86
Rot. Bonds6

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

N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25017529) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25017529
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC NameN-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H29F3N2O2/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)32(22-11-12-22)23-13-15-26(16-14-23,17-18-31)21-5-3-2-4-6-21/h2-10,22-23,34H,11-17H2,1H3/t23?,25-,26?/m0/s1
InChIKeyVXJGTBXOTCXIKG-DHWVBAGJSA-N
XLogP5.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25017529) is N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)-4-phenylcyclohexyl]-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)(c3ccccc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is VXJGTBXOTCXIKG-DHWVBAGJSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)32(22-11-12-22)23-13-15-26(16-14-23,17-18-31)21-5-3-2-4-6-21/h2-10,22-23,34H,11-17H2,1H3/t23?,25-,26?/m0/s1.
What are the key properties of N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 470.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25017529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).