N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide

C33H32F3N7O3 — CID 58646714

About N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide

N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide (PubChem CID 58646714) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide
• PubChem CID: 58646714
• Molecular Formula: C33H32F3N7O3
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.25
• IUPAC Name: N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(-c2nn[nH]n2)cc1OCc1ccccc1-c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C33H32F3N7O3/c34-33(35,36)25-16-14-23(15-17-25)26-11-5-4-10-24(26)21-46-31-18-28(32-38-41-42-39-32)40-43(31)19-30(44)37-27-12-6-7-13-29(27)45-20-22-8-2-1-3-9-22/h1-5,8-11,14-18,27,29H,6-7,12-13,19-21H2,(H,37,44)(H,38,39,41,42)/t27-,29+/m1/s1
• InChIKey: XRYAGLOLCGDAEX-PXJZQJOASA-N
• XLogP: 5.97
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide (CID 58646714) is N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide is O=C(Cn1nc(-c2nn[nH]n2)cc1OCc1ccccc1-c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCC[C@@H]1OCc1ccccc1.

What is the InChIKey of N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide?

The InChIKey is XRYAGLOLCGDAEX-PXJZQJOASA-N. The full InChI is InChI=1S/C33H32F3N7O3/c34-33(35,36)25-16-14-23(15-17-25)26-11-5-4-10-24(26)21-46-31-18-28(32-38-41-42-39-32)40-43(31)19-30(44)37-27-12-6-7-13-29(27)45-20-22-8-2-1-3-9-22/h1-5,8-11,14-18,27,29H,6-7,12-13,19-21H2,(H,37,44)(H,38,39,41,42)/t27-,29+/m1/s1.

What are the key properties of N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide?

N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide has a molecular weight of 631.66 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide is sourced from PubChem (CID 58646714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).