N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

C79H88F12N6O12 — CID 159025785

About N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (PubChem CID 159025785) has the molecular formula C79H88F12N6O12 and a molecular weight of 1541.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
• PubChem CID: 159025785
• Molecular Formula: C79H88F12N6O12
• Molecular Weight: 1541.58 g/mol
• Exact Mass: 1540.63
• IUPAC Name: N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3F)CC2)cc1)C(F)(F)F.NC(=O)OCC1(c2ccc(F)cc2)CCC(N(C(=O)c2ccc([C@@](O)(CO)C(F)(F)F)cc2)C2CC2)CC1
• InChI: InChI=1S/C27H30F4N2O5.C26H28F5NO3.C26H30F3N3O4/c28-20-7-5-18(6-8-20)25(16-38-24(32)36)13-11-22(12-14-25)33(21-9-10-21)23(35)17-1-3-19(4-2-17)26(37,15-34)27(29,30)31;1-24(35,26(29,30)31)17-4-2-16(3-5-17)23(34)32(19-7-8-19)20-10-12-25(15-33,13-11-20)21-9-6-18(27)14-22(21)28;1-3-36-23(34)25(19-12-15-30-31-16-19)13-10-21(11-14-25)32(20-8-9-20)22(33)17-4-6-18(7-5-17)24(2,35)26(27,28)29/h1-8,21-22,34,37H,9-16H2,(H2,32,36);2-6,9,14,19-20,33,35H,7-8,10-13,15H2,1H3;4-7,12,15-16,20-21,35H,3,8-11,13-14H2,1-2H3/t22?,25?,26-;20?,24-,25?;21?,24-,25?/m000/s1
• InChIKey: JUGMKSWQJXALOT-JAUOKUQVSA-N
• XLogP: 13.66
• TPSA: 266.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.58
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The IUPAC name of N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (CID 159025785) is N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

What is the SMILES notation for N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The canonical SMILES for N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is CCOC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccc(F)cc3F)CC2)cc1)C(F)(F)F.NC(=O)OCC1(c2ccc(F)cc2)CCC(N(C(=O)c2ccc([C@@](O)(CO)C(F)(F)F)cc2)C2CC2)CC1.

What is the InChIKey of N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The InChIKey is JUGMKSWQJXALOT-JAUOKUQVSA-N. The full InChI is InChI=1S/C27H30F4N2O5.C26H28F5NO3.C26H30F3N3O4/c28-20-7-5-18(6-8-20)25(16-38-24(32)36)13-11-22(12-14-25)33(21-9-10-21)23(35)17-1-3-19(4-2-17)26(37,15-34)27(29,30)31;1-24(35,26(29,30)31)17-4-2-16(3-5-17)23(34)32(19-7-8-19)20-10-12-25(15-33,13-11-20)21-9-6-18(27)14-22(21)28;1-3-36-23(34)25(19-12-15-30-31-16-19)13-10-21(11-14-25)32(20-8-9-20)22(33)17-4-6-18(7-5-17)24(2,35)26(27,28)29/h1-8,21-22,34,37H,9-16H2,(H2,32,36);2-6,9,14,19-20,33,35H,7-8,10-13,15H2,1H3;4-7,12,15-16,20-21,35H,3,8-11,13-14H2,1-2H3/t22?,25?,26-;20?,24-,25?;21?,24-,25?/m000/s1.

What are the key properties of N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate has a molecular weight of 1541.58 g/mol, XLogP of 13.66, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-(2,4-difluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate;ethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 159025785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).