2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C30H30ClF3N4O6 — CID 57394520

About 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 57394520) has the molecular formula C30H30ClF3N4O6 and a molecular weight of 635.04 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 57394520
• Molecular Formula: C30H30ClF3N4O6
• Molecular Weight: 635.04 g/mol
• Exact Mass: 634.18
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CN1CCN(C(=O)[C@@H](COCc2ccc3c(c2)OCCO3)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C30H30ClF3N4O6/c1-37-9-11-38(12-10-37)29(40)23(18-41-17-19-4-6-25-26(15-19)43-14-13-42-25)36-27(39)21-3-2-8-35-28(21)44-24-7-5-20(16-22(24)31)30(32,33)34/h2-8,15-16,23H,9-14,17-18H2,1H3,(H,36,39)/t23-/m1/s1
• InChIKey: VOUTUZMXSRIFMF-HSZRJFAPSA-N
• XLogP: 4.41
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.04
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 57394520) is 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)[C@@H](COCc2ccc3c(c2)OCCO3)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is VOUTUZMXSRIFMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H30ClF3N4O6/c1-37-9-11-38(12-10-37)29(40)23(18-41-17-19-4-6-25-26(15-19)43-14-13-42-25)36-27(39)21-3-2-8-35-28(21)44-24-7-5-20(16-22(24)31)30(32,33)34/h2-8,15-16,23H,9-14,17-18H2,1H3,(H,36,39)/t23-/m1/s1.

What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 635.04 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 57394520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).