N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

C34H32F2N4O4 — CID 122623155

About N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 122623155) has the molecular formula C34H32F2N4O4 and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• PubChem CID: 122623155
• Molecular Formula: C34H32F2N4O4
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.24
• IUPAC Name: N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• SMILES: NC(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
• InChI: InChI=1S/C34H32F2N4O4/c35-29-8-5-22(16-30(29)36)27-15-23(6-9-31(27)43-25-11-13-38-18-25)34(42)40-24-7-10-32(44-26-12-14-39-19-26)28(17-24)20-1-3-21(4-2-20)33(37)41/h1-10,15-17,25-26,38-39H,11-14,18-19H2,(H2,37,41)(H,40,42)/t25-,26-/m0/s1
• InChIKey: ZBMVXEWHTLECPA-UIOOFZCWSA-N
• XLogP: 5.13
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The IUPAC name of N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (CID 122623155) is N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

What is the SMILES notation for N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The canonical SMILES for N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is NC(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1.

What is the InChIKey of N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The InChIKey is ZBMVXEWHTLECPA-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H32F2N4O4/c35-29-8-5-22(16-30(29)36)27-15-23(6-9-31(27)43-25-11-13-38-18-25)34(42)40-24-7-10-32(44-26-12-14-39-19-26)28(17-24)20-1-3-21(4-2-20)33(37)41/h1-10,15-17,25-26,38-39H,11-14,18-19H2,(H2,37,41)(H,40,42)/t25-,26-/m0/s1.

What are the key properties of N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 598.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 122623155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).