N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide

C33H35FN4O — CID 11598881

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide
SMILESCc1ccc2c(c1)nc([C@@H](C(C)C)N(CCCN)C(=O)c1ccc3ccccc3c1)n2Cc1cccc(F)c1
InChIInChI=1S/C33H35FN4O/c1-22(2)31(37(17-7-16-35)33(39)27-14-13-25-9-4-5-10-26(25)20-27)32-36-29-18-23(3)12-15-30(29)38(32)21-24-8-6-11-28(34)19-24/h4-6,8-15,18-20,22,31H,7,16-17,21,35H2,1-3H3/t31-/m1/s1
InChIKeyHFWRNHUYZJXUSJ-WJOKGBTCSA-N
MW522.67 g/mol
LogP6.87
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide

N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide (PubChem CID 11598881) has the molecular formula C33H35FN4O and a molecular weight of 522.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide
PubChem CID11598881
Molecular FormulaC33H35FN4O
Molecular Weight522.67 g/mol
Exact Mass522.28
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide
SMILESCc1ccc2c(c1)nc([C@@H](C(C)C)N(CCCN)C(=O)c1ccc3ccccc3c1)n2Cc1cccc(F)c1
InChIInChI=1S/C33H35FN4O/c1-22(2)31(37(17-7-16-35)33(39)27-14-13-25-9-4-5-10-26(25)20-27)32-36-29-18-23(3)12-15-30(29)38(32)21-24-8-6-11-28(34)19-24/h4-6,8-15,18-20,22,31H,7,16-17,21,35H2,1-3H3/t31-/m1/s1
InChIKeyHFWRNHUYZJXUSJ-WJOKGBTCSA-N
XLogP6.87
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide (CID 11598881) is N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide is Cc1ccc2c(c1)nc([C@@H](C(C)C)N(CCCN)C(=O)c1ccc3ccccc3c1)n2Cc1cccc(F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide?
The InChIKey is HFWRNHUYZJXUSJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H35FN4O/c1-22(2)31(37(17-7-16-35)33(39)27-14-13-25-9-4-5-10-26(25)20-27)32-36-29-18-23(3)12-15-30(29)38(32)21-24-8-6-11-28(34)19-24/h4-6,8-15,18-20,22,31H,7,16-17,21,35H2,1-3H3/t31-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 11598881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).