N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C28H25ClF4N2O5 — CID 156809845

About N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 156809845) has the molecular formula C28H25ClF4N2O5 and a molecular weight of 580.96 g/mol. Its IUPAC name is N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• PubChem CID: 156809845
• Molecular Formula: C28H25ClF4N2O5
• Molecular Weight: 580.96 g/mol
• Exact Mass: 580.14
• IUPAC Name: N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3C(F)(F)F)ccc1OC1CC1
• InChI: InChI=1S/C28H25ClF4N2O5/c1-27(37,13-34-26(36)15-4-8-21(22(10-15)38-2)40-16-5-6-16)23-11-17-18(28(31,32)33)12-39-25(17)24(35-23)14-3-7-20(30)19(29)9-14/h3-4,7-11,16,18,37H,5-6,12-13H2,1-2H3,(H,34,36)/t18?,27-/m0/s1
• InChIKey: KPLXMMCZJMKCKZ-UEEDVJNSSA-N
• XLogP: 5.77
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The IUPAC name of N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 156809845) is N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

What is the SMILES notation for N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The canonical SMILES for N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3C(F)(F)F)ccc1OC1CC1.

What is the InChIKey of N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

The InChIKey is KPLXMMCZJMKCKZ-UEEDVJNSSA-N. The full InChI is InChI=1S/C28H25ClF4N2O5/c1-27(37,13-34-26(36)15-4-8-21(22(10-15)38-2)40-16-5-6-16)23-11-17-18(28(31,32)33)12-39-25(17)24(35-23)14-3-7-20(30)19(29)9-14/h3-4,7-11,16,18,37H,5-6,12-13H2,1-2H3,(H,34,36)/t18?,27-/m0/s1.

What are the key properties of N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?

N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 580.96 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 156809845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).