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

C26H31F3N2O3 — CID 25016746

IUPACN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2O3/c1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)31(20-9-10-20)21-11-13-25(14-12-21,15-17-32)22-4-2-3-16-30-22/h2-8,16,20-21,32,34H,9-15,17H2,1H3/t21?,24-,25?/m0/s1
InChIKeyQIUWREWNCKAQLE-QNVARPAVSA-N
MW476.54 g/mol
LogP4.72
Rot. Bonds7

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

N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25016746) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25016746
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC NameN-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H31F3N2O3/c1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)31(20-9-10-20)21-11-13-25(14-12-21,15-17-32)22-4-2-3-16-30-22/h2-8,16,20-21,32,34H,9-15,17H2,1H3/t21?,24-,25?/m0/s1
InChIKeyQIUWREWNCKAQLE-QNVARPAVSA-N
XLogP4.72
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25016746) is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is QIUWREWNCKAQLE-QNVARPAVSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)31(20-9-10-20)21-11-13-25(14-12-21,15-17-32)22-4-2-3-16-30-22/h2-8,16,20-21,32,34H,9-15,17H2,1H3/t21?,24-,25?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 476.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25016746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).