N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide

C29H29F2N5O4 — CID 59266711

IUPACN-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)NCCC(N)=O)c1)c1ccccc1
InChIInChI=1S/C29H29F2N5O4/c1-18(35-28(39)29(2,30)31)26(19-7-4-3-5-8-19)40-22-11-12-24-23(16-22)34-17-36(24)21-10-6-9-20(15-21)27(38)33-14-13-25(32)37/h3-12,15-18,26H,13-14H2,1-2H3,(H2,32,37)(H,33,38)(H,35,39)/t18-,26-/m0/s1
InChIKeyZPCSWJYTPJEISO-QYBDOPJKSA-N
MW549.58 g/mol
LogP3.91
Rot. Bonds11

About N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide

N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide (PubChem CID 59266711) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide
PubChem CID59266711
Molecular FormulaC29H29F2N5O4
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC NameN-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)NCCC(N)=O)c1)c1ccccc1
InChIInChI=1S/C29H29F2N5O4/c1-18(35-28(39)29(2,30)31)26(19-7-4-3-5-8-19)40-22-11-12-24-23(16-22)34-17-36(24)21-10-6-9-20(15-21)27(38)33-14-13-25(32)37/h3-12,15-18,26H,13-14H2,1-2H3,(H2,32,37)(H,33,38)(H,35,39)/t18-,26-/m0/s1
InChIKeyZPCSWJYTPJEISO-QYBDOPJKSA-N
XLogP3.91
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide (CID 59266711) is N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)NCCC(N)=O)c1)c1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
The InChIKey is ZPCSWJYTPJEISO-QYBDOPJKSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-18(35-28(39)29(2,30)31)26(19-7-4-3-5-8-19)40-22-11-12-24-23(16-22)34-17-36(24)21-10-6-9-20(15-21)27(38)33-14-13-25(32)37/h3-12,15-18,26H,13-14H2,1-2H3,(H2,32,37)(H,33,38)(H,35,39)/t18-,26-/m0/s1.
What are the key properties of N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide has a molecular weight of 549.58 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide is sourced from PubChem (CID 59266711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).