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

C24H28F3N3O3 — CID 59030515

IUPACN-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3/c1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(32)30(18-7-8-18)19-9-11-23(15-31,12-10-19)21-28-13-2-14-29-21/h2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t19?,22-,23?/m0/s1
InChIKeyNCZMCKVRCFGIII-UTCTYZAISA-N
MW463.50 g/mol
LogP3.72
Rot. Bonds6

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

N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 59030515) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID59030515
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC NameN-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H28F3N3O3/c1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(32)30(18-7-8-18)19-9-11-23(15-31,12-10-19)21-28-13-2-14-29-21/h2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t19?,22-,23?/m0/s1
InChIKeyNCZMCKVRCFGIII-UTCTYZAISA-N
XLogP3.72
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 59030515) is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is NCZMCKVRCFGIII-UTCTYZAISA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-22(33,24(25,26)27)17-5-3-16(4-6-17)20(32)30(18-7-8-18)19-9-11-23(15-31,12-10-19)21-28-13-2-14-29-21/h2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t19?,22-,23?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 463.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 59030515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).