trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C31H29FN2O3 — CID 156596030

About trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596030) has the molecular formula C31H29FN2O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 156596030
• Molecular Formula: C31H29FN2O3
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.22
• IUPAC Name: trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(OCc2ccccc2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
• InChI: InChI=1S/C31H29FN2O3/c1-19-12-25(37-18-21-6-4-3-5-7-21)13-20(2)30(19)22-8-10-28(32)23(14-22)16-33-24-9-11-29(34-17-24)26-15-27(26)31(35)36/h3-14,17,26-27,33H,15-16,18H2,1-2H3,(H,35,36)/t26-,27-/m0/s1
• InChIKey: OCSMOIZORISATG-SVBPBHIXSA-N
• XLogP: 6.88
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596030) is trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(OCc2ccccc2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1.

What is the InChIKey of trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is OCSMOIZORISATG-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H29FN2O3/c1-19-12-25(37-18-21-6-4-3-5-7-21)13-20(2)30(19)22-8-10-28(32)23(14-22)16-33-24-9-11-29(34-17-24)26-15-27(26)31(35)36/h3-14,17,26-27,33H,15-16,18H2,1-2H3,(H,35,36)/t26-,27-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 496.58 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).