[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone

C25H28ClF3N6O — CID 134490887

IUPAC[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESC[C@@H]1CN(c2ccc3nnn([C@H](C)c4ccc(Cl)cc4C(F)(F)F)c3c2)CCN1C(=O)C1CCCN1
InChIInChI=1S/C25H28ClF3N6O/c1-15-14-33(10-11-34(15)24(36)22-4-3-9-30-22)18-6-8-21-23(13-18)35(32-31-21)16(2)19-7-5-17(26)12-20(19)25(27,28)29/h5-8,12-13,15-16,22,30H,3-4,9-11,14H2,1-2H3/t15-,16-,22?/m1/s1
InChIKeyZYHAOIUBHQDOTK-AXJGWOQESA-N
MW520.99 g/mol
LogP4.50
Rot. Bonds4

About [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone

[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 134490887) has the molecular formula C25H28ClF3N6O and a molecular weight of 520.99 g/mol. Its IUPAC name is [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID134490887
Molecular FormulaC25H28ClF3N6O
Molecular Weight520.99 g/mol
Exact Mass520.20
IUPAC Name[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESC[C@@H]1CN(c2ccc3nnn([C@H](C)c4ccc(Cl)cc4C(F)(F)F)c3c2)CCN1C(=O)C1CCCN1
InChIInChI=1S/C25H28ClF3N6O/c1-15-14-33(10-11-34(15)24(36)22-4-3-9-30-22)18-6-8-21-23(13-18)35(32-31-21)16(2)19-7-5-17(26)12-20(19)25(27,28)29/h5-8,12-13,15-16,22,30H,3-4,9-11,14H2,1-2H3/t15-,16-,22?/m1/s1
InChIKeyZYHAOIUBHQDOTK-AXJGWOQESA-N
XLogP4.50
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581669
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444861
[4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 78120978
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490884
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
[4-[4-amino-3-[amino-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]amino]phenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444784
N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]-N-methylpyrrolidine-2-carboxamide
CID 130444885
[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490866
(2R)-N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 130444870
[4-[3-[1-(4-chloro-2-fluorophenyl)ethenyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444140
[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 123510359

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 134490887) is [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone is C[C@@H]1CN(c2ccc3nnn([C@H](C)c4ccc(Cl)cc4C(F)(F)F)c3c2)CCN1C(=O)C1CCCN1.
What is the InChIKey of [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is ZYHAOIUBHQDOTK-AXJGWOQESA-N. The full InChI is InChI=1S/C25H28ClF3N6O/c1-15-14-33(10-11-34(15)24(36)22-4-3-9-30-22)18-6-8-21-23(13-18)35(32-31-21)16(2)19-7-5-17(26)12-20(19)25(27,28)29/h5-8,12-13,15-16,22,30H,3-4,9-11,14H2,1-2H3/t15-,16-,22?/m1/s1.
What are the key properties of [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone?
[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 520.99 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 134490887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).