N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide

C31H34F2N4O2 — CID 11713506

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
SMILESCOc1cccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3F)n2)c1
InChIInChI=1S/C31H34F2N4O2/c1-21(2)29(37(16-8-15-34)31(38)26-14-13-24(32)18-27(26)33)30-35-28(23-11-7-12-25(17-23)39-3)20-36(30)19-22-9-5-4-6-10-22/h4-7,9-14,17-18,20-21,29H,8,15-16,19,34H2,1-3H3/t29-/m1/s1
InChIKeyKCNWYRVOZGEREY-GDLZYMKVSA-N
MW532.64 g/mol
LogP6.07
Rot. Bonds11

About N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide (PubChem CID 11713506) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
PubChem CID11713506
Molecular FormulaC31H34F2N4O2
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
SMILESCOc1cccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3F)n2)c1
InChIInChI=1S/C31H34F2N4O2/c1-21(2)29(37(16-8-15-34)31(38)26-14-13-24(32)18-27(26)33)30-35-28(23-11-7-12-25(17-23)39-3)20-36(30)19-22-9-5-4-6-10-22/h4-7,9-14,17-18,20-21,29H,8,15-16,19,34H2,1-3H3/t29-/m1/s1
InChIKeyKCNWYRVOZGEREY-GDLZYMKVSA-N
XLogP6.07
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide (CID 11713506) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide is COc1cccc(-c2cn(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(F)cc3F)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
The InChIKey is KCNWYRVOZGEREY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-21(2)29(37(16-8-15-34)31(38)26-14-13-24(32)18-27(26)33)30-35-28(23-11-7-12-25(17-23)39-3)20-36(30)19-22-9-5-4-6-10-22/h4-7,9-14,17-18,20-21,29H,8,15-16,19,34H2,1-3H3/t29-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide has a molecular weight of 532.64 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 11713506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).