N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate

C56H67ClF6N4O8 — CID 158559411

About N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate

N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate (PubChem CID 158559411) has the molecular formula C56H67ClF6N4O8 and a molecular weight of 1073.61 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate
• PubChem CID: 158559411
• Molecular Formula: C56H67ClF6N4O8
• Molecular Weight: 1073.61 g/mol
• Exact Mass: 1072.46
• IUPAC Name: N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate
• SMILES: COC(=O)Cl.COC(=O)NCC1(c2ccccc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CN)(c3ccccc3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C28H33F3N2O4.C26H31F3N2O2.C2H3ClO2/c1-26(36,28(29,30)31)20-10-8-19(9-11-20)24(34)33(22-12-13-22)23-14-16-27(17-15-23,18-32-25(35)37-2)21-6-4-3-5-7-21;1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20;1-5-2(3)4/h3-11,22-23,36H,12-18H2,1-2H3,(H,32,35);2-10,21-22,33H,11-17,30H2,1H3;1H3/t23?,26-,27?;22?,24-,25?;/m00./s1
• InChIKey: HQRRLBCWDZOJIH-GKTVFBQYSA-N
• XLogP: 11.19
• TPSA: 171.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.61
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate?

The IUPAC name of N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate (CID 158559411) is N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate.

What is the SMILES notation for N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate?

The canonical SMILES for N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate is COC(=O)Cl.COC(=O)NCC1(c2ccccc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CN)(c3ccccc3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate?

The InChIKey is HQRRLBCWDZOJIH-GKTVFBQYSA-N. The full InChI is InChI=1S/C28H33F3N2O4.C26H31F3N2O2.C2H3ClO2/c1-26(36,28(29,30)31)20-10-8-19(9-11-20)24(34)33(22-12-13-22)23-14-16-27(17-15-23,18-32-25(35)37-2)21-6-4-3-5-7-21;1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20;1-5-2(3)4/h3-11,22-23,36H,12-18H2,1-2H3,(H,32,35);2-10,21-22,33H,11-17,30H2,1H3;1H3/t23?,26-,27?;22?,24-,25?;/m00./s1.

What are the key properties of N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate?

N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate has a molecular weight of 1073.61 g/mol, XLogP of 11.19, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;methyl carbonochloridate;methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-phenylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 158559411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).