(1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C29H30FN5O2 — CID 155547965

IUPAC(1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCc4ccc(F)cc4)cccc3[nH]2)cc1
InChIInChI=1S/C29H30FN5O2/c1-34(2)22-14-11-21(12-15-22)31-29(36)35-23-13-8-19(16-23)27(35)28-32-24-4-3-5-25(26(24)33-28)37-17-18-6-9-20(30)10-7-18/h3-7,9-12,14-15,19,23,27H,8,13,16-17H2,1-2H3,(H,31,36)(H,32,33)/t19-,23+,27-/m0/s1
InChIKeyBFUQYTMXUUDYCX-OPWBJGKSSA-N
MW499.59 g/mol
LogP6.10
Rot. Bonds6

About (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155547965) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155547965
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name(1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCc4ccc(F)cc4)cccc3[nH]2)cc1
InChIInChI=1S/C29H30FN5O2/c1-34(2)22-14-11-21(12-15-22)31-29(36)35-23-13-8-19(16-23)27(35)28-32-24-4-3-5-25(26(24)33-28)37-17-18-6-9-20(30)10-7-18/h3-7,9-12,14-15,19,23,27H,8,13,16-17H2,1-2H3,(H,31,36)(H,32,33)/t19-,23+,27-/m0/s1
InChIKeyBFUQYTMXUUDYCX-OPWBJGKSSA-N
XLogP6.10
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155547965) is (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is CN(C)c1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCc4ccc(F)cc4)cccc3[nH]2)cc1.
What is the InChIKey of (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BFUQYTMXUUDYCX-OPWBJGKSSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-34(2)22-14-11-21(12-15-22)31-29(36)35-23-13-8-19(16-23)27(35)28-32-24-4-3-5-25(26(24)33-28)37-17-18-6-9-20(30)10-7-18/h3-7,9-12,14-15,19,23,27H,8,13,16-17H2,1-2H3,(H,31,36)(H,32,33)/t19-,23+,27-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[4-(dimethylamino)phenyl]-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155547965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).