N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate

C53H63F6N5O7 — CID 161146993

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

N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate (PubChem CID 161146993) has the molecular formula C53H63F6N5O7 and a molecular weight of 996.10 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;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
• PubChem CID: 161146993
• Molecular Formula: C53H63F6N5O7
• Molecular Weight: 996.10 g/mol
• Exact Mass: 995.46
• IUPAC Name: N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
• SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O4.C26H31F3N2O3/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)23(34)33(20-9-10-20)21-11-13-26(14-12-21,15-17-37-24(31)35)22-4-2-3-16-32-22;1-24(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/h2-8,16,20-21,36H,9-15,17H2,1H3,(H2,31,35);2-8,16,20-21,32,34H,9-15,17H2,1H3/t21?,25-,26?;21?,24-,25?/m00/s1
• InChIKey: UOENMWMOHVADCU-QXMFTQKZSA-N
• XLogP: 9.54
• TPSA: 179.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.10
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

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;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate (CID 161146993) is N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate.

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

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;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCO)(c3ccccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(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;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?

The InChIKey is UOENMWMOHVADCU-QXMFTQKZSA-N. The full InChI is InChI=1S/C27H32F3N3O4.C26H31F3N2O3/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)23(34)33(20-9-10-20)21-11-13-26(14-12-21,15-17-37-24(31)35)22-4-2-3-16-32-22;1-24(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/h2-8,16,20-21,36H,9-15,17H2,1H3,(H2,31,35);2-8,16,20-21,32,34H,9-15,17H2,1H3/t21?,25-,26?;21?,24-,25?/m00/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;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?

N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate has a molecular weight of 996.10 g/mol, XLogP of 9.54, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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;2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate is sourced from PubChem (CID 161146993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).