XFDCDQFXVHCMFB-JCOAXYOVSA-N

C₃₄H₃₇F₃N₆O₄ — CID 11498339

About XFDCDQFXVHCMFB-JCOAXYOVSA-N

XFDCDQFXVHCMFB-JCOAXYOVSA-N (PubChem CID 11498339) has the molecular formula C₃₄H₃₇F₃N₆O₄ and a molecular weight of 650.70 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: XFDCDQFXVHCMFB-JCOAXYOVSA-N
• PubChem CID: 11498339
• Molecular Formula: C₃₄H₃₇F₃N₆O₄
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.28
• IUPAC Name: N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
• SMILES: Cc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O
• InChI: InChI=1S/C34H37F3N6O4/c1-20-15-23(35)10-11-28(20)43-14-13-42(19-30(43)44)34(46)40-31(21(2)25-17-38-26-8-6-5-7-24(25)26)32(45)39-27-16-22(18-41(3)4)9-12-29(27)47-33(36)37/h5-12,15-17,21,31,33,38H,13-14,18-19H2,1-4H3,(H,39,45)(H,40,46)/t21-,31+/m0/s1
• InChIKey: XFDCDQFXVHCMFB-JCOAXYOVSA-N
• XLogP: 5.45
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of XFDCDQFXVHCMFB-JCOAXYOVSA-N?

The IUPAC name of XFDCDQFXVHCMFB-JCOAXYOVSA-N (CID 11498339) is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for XFDCDQFXVHCMFB-JCOAXYOVSA-N?

The canonical SMILES for XFDCDQFXVHCMFB-JCOAXYOVSA-N is Cc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O.

What is the InChIKey of XFDCDQFXVHCMFB-JCOAXYOVSA-N?

The InChIKey is XFDCDQFXVHCMFB-JCOAXYOVSA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-20-15-23(35)10-11-28(20)43-14-13-42(19-30(43)44)34(46)40-31(21(2)25-17-38-26-8-6-5-7-24(25)26)32(45)39-27-16-22(18-41(3)4)9-12-29(27)47-33(36)37/h5-12,15-17,21,31,33,38H,13-14,18-19H2,1-4H3,(H,39,45)(H,40,46)/t21-,31+/m0/s1.

What are the key properties of XFDCDQFXVHCMFB-JCOAXYOVSA-N?

XFDCDQFXVHCMFB-JCOAXYOVSA-N has a molecular weight of 650.70 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for XFDCDQFXVHCMFB-JCOAXYOVSA-N is sourced from PubChem (CID 11498339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11498339 — identifiers, structure, computed properties (public domain)

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