N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)

C76H87F10N5O9 — CID 157314521

About N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)

N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) (PubChem CID 157314521) has the molecular formula C76H87F10N5O9 and a molecular weight of 1404.54 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide).

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)
• PubChem CID: 157314521
• Molecular Formula: C76H87F10N5O9
• Molecular Weight: 1404.54 g/mol
• Exact Mass: 1403.63
• IUPAC Name: N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)
• SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccccc3F)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H29F4NO3.2C25H29F3N2O3/c1-24(34,26(28,29)30)18-8-6-17(7-9-18)23(33)31(19-10-11-19)20-12-14-25(16-32,15-13-20)21-4-2-3-5-22(21)27;2*1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)30(20-8-9-20)21-10-12-24(16-31,13-11-21)19-3-2-14-29-15-19/h2-9,19-20,32,34H,10-16H2,1H3;2*2-7,14-15,20-21,31,33H,8-13,16H2,1H3/t20?,24-,25?;2*21?,23-,24?/m000/s1
• InChIKey: BDKXJDZQCGEBRC-ZOLZHOPRSA-N
• XLogP: 13.73
• TPSA: 208.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1404.54
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

The IUPAC name of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) (CID 157314521) is N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide).

What is the SMILES notation for N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

The canonical SMILES for N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccccc3F)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnc3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

The InChIKey is BDKXJDZQCGEBRC-ZOLZHOPRSA-N. The full InChI is InChI=1S/C26H29F4NO3.2C25H29F3N2O3/c1-24(34,26(28,29)30)18-8-6-17(7-9-18)23(33)31(19-10-11-19)20-12-14-25(16-32,15-13-20)21-4-2-3-5-22(21)27;2*1-23(33,25(26,27)28)18-6-4-17(5-7-18)22(32)30(20-8-9-20)21-10-12-24(16-31,13-11-21)19-3-2-14-29-15-19/h2-9,19-20,32,34H,10-16H2,1H3;2*2-7,14-15,20-21,31,33H,8-13,16H2,1H3/t20?,24-,25?;2*21?,23-,24?/m000/s1.

What are the key properties of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)?

N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) has a molecular weight of 1404.54 g/mol, XLogP of 13.73, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide) is sourced from PubChem (CID 157314521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).