cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

C23H25FN4O — CID 129438491

IUPACcis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESCC1(C)[C@@H](c2nc3ccccc3[nH]2)CC[C@]1(C)C(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C23H25FN4O/c1-22(2)17(20-26-18-9-4-5-10-19(18)27-20)11-12-23(22,3)21(29)28-25-14-15-7-6-8-16(24)13-15/h4-10,13-14,17H,11-12H2,1-3H3,(H,26,27)(H,28,29)/t17-,23-/m1/s1
InChIKeyGRCDWLIMBGBCGC-UZUQRXQVSA-N
MW392.48 g/mol
LogP4.76
Rot. Bonds4

About cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide

cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (PubChem CID 129438491) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
PubChem CID129438491
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Namecis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESCC1(C)[C@@H](c2nc3ccccc3[nH]2)CC[C@]1(C)C(=O)NN=Cc1cccc(F)c1
InChIInChI=1S/C23H25FN4O/c1-22(2)17(20-26-18-9-4-5-10-19(18)27-20)11-12-23(22,3)21(29)28-25-14-15-7-6-8-16(24)13-15/h4-10,13-14,17H,11-12H2,1-3H3,(H,26,27)(H,28,29)/t17-,23-/m1/s1
InChIKeyGRCDWLIMBGBCGC-UZUQRXQVSA-N
XLogP4.76
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 51422468
cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 40612356
3-(1H-benzimidazol-2-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 4775244
cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 51618763
N-[(E)-(3-fluorophenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6873008
4-(1H-benzimidazol-2-yl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605637
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 39756899
N-[(3-fluorophenyl)methylideneamino]-2-(2-methylphenyl)quinoline-4-carboxamide
CID 4670747
(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 86933498
2-(1H-benzimidazol-2-ylamino)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 145486419
N-[(Z)-(3-fluorophenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121419
N-[(Z)-(3-fluorophenyl)methylideneamino]-1-hydroxynaphthalene-2-carboxamide
CID 6019016

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide (CID 129438491) is cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is CC1(C)[C@@H](c2nc3ccccc3[nH]2)CC[C@]1(C)C(=O)NN=Cc1cccc(F)c1.
What is the InChIKey of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
The InChIKey is GRCDWLIMBGBCGC-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-22(2)17(20-26-18-9-4-5-10-19(18)27-20)11-12-23(22,3)21(29)28-25-14-15-7-6-8-16(24)13-15/h4-10,13-14,17H,11-12H2,1-3H3,(H,26,27)(H,28,29)/t17-,23-/m1/s1.
What are the key properties of cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide?
cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 129438491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).