(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone

C26H31ClFN5O — CID 71582013

IUPAC(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2ccc3ncn([C@H](C)c4ccc(Cl)cc4F)c3c2)CCN1C(=O)C1(N)CCCC1
InChIInChI=1S/C26H31ClFN5O/c1-17-15-31(11-12-32(17)25(34)26(29)9-3-4-10-26)20-6-8-23-24(14-20)33(16-30-23)18(2)21-7-5-19(27)13-22(21)28/h5-8,13-14,16-18H,3-4,9-12,15,29H2,1-2H3/t17-,18-/m1/s1
InChIKeyIFZHIGQKAWMFHC-QZTJIDSGSA-N
MW484.02 g/mol
LogP4.75
Rot. Bonds4

About (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone

(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 71582013) has the molecular formula C26H31ClFN5O and a molecular weight of 484.02 g/mol. Its IUPAC name is (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID71582013
Molecular FormulaC26H31ClFN5O
Molecular Weight484.02 g/mol
Exact Mass483.22
IUPAC Name(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2ccc3ncn([C@H](C)c4ccc(Cl)cc4F)c3c2)CCN1C(=O)C1(N)CCCC1
InChIInChI=1S/C26H31ClFN5O/c1-17-15-31(11-12-32(17)25(34)26(29)9-3-4-10-26)20-6-8-23-24(14-20)33(16-30-23)18(2)21-7-5-19(27)13-22(21)28/h5-8,13-14,16-18H,3-4,9-12,15,29H2,1-2H3/t17-,18-/m1/s1
InChIKeyIFZHIGQKAWMFHC-QZTJIDSGSA-N
XLogP4.75
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone (CID 71582013) is (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone is C[C@@H]1CN(c2ccc3ncn([C@H](C)c4ccc(Cl)cc4F)c3c2)CCN1C(=O)C1(N)CCCC1.
What is the InChIKey of (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is IFZHIGQKAWMFHC-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H31ClFN5O/c1-17-15-31(11-12-32(17)25(34)26(29)9-3-4-10-26)20-6-8-23-24(14-20)33(16-30-23)18(2)21-7-5-19(27)13-22(21)28/h5-8,13-14,16-18H,3-4,9-12,15,29H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone?
(1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 484.02 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopentyl)-[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 71582013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).