N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate

C49H57F6N7O7 — CID 158807855

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

N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate (PubChem CID 158807855) has the molecular formula C49H57F6N7O7 and a molecular weight of 970.02 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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
• PubChem CID: 158807855
• Molecular Formula: C49H57F6N7O7
• Molecular Weight: 970.02 g/mol
• Exact Mass: 969.42
• IUPAC Name: N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate
• SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N4O4.C24H28F3N3O3/c1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21;1-22(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/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t19?,23-,24?;19?,22-,23?/m00/s1
• InChIKey: IUHRZMRYZNVYMN-PXXYQHIWSA-N
• XLogP: 7.55
• TPSA: 205.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.02
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?

The IUPAC name of N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate (CID 158807855) is N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate.

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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?

The canonical SMILES for N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ncccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?

The InChIKey is IUHRZMRYZNVYMN-PXXYQHIWSA-N. The full InChI is InChI=1S/C25H29F3N4O4.C24H28F3N3O3/c1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21;1-22(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/h2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);2-6,13-14,18-19,31,33H,7-12,15H2,1H3/t19?,23-,24?;19?,22-,23?/m00/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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate?

N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyrimidin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate has a molecular weight of 970.02 g/mol, XLogP of 7.55, 13 rotatable bonds, 4 hydrogen bond donors, and 11 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;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate is sourced from PubChem (CID 158807855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).