4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile

C25H24F4IN3O — CID 71091645

IUPAC4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)cc2C(F)(F)F)[C@H]2CCN(C(=O)C3CCCC3)C2)cc1I
InChIInChI=1S/C25H24F4IN3O/c26-19-7-5-18(22(11-19)25(27,28)29)14-33(20-8-6-17(13-31)23(30)12-20)21-9-10-32(15-21)24(34)16-3-1-2-4-16/h5-8,11-12,16,21H,1-4,9-10,14-15H2/t21-/m0/s1
InChIKeyIKTLJAJDBZGLBM-NRFANRHFSA-N
MW585.38 g/mol
LogP6.12
Rot. Bonds5

About 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile

4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile (PubChem CID 71091645) has the molecular formula C25H24F4IN3O and a molecular weight of 585.38 g/mol. Its IUPAC name is 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile
PubChem CID71091645
Molecular FormulaC25H24F4IN3O
Molecular Weight585.38 g/mol
Exact Mass585.09
IUPAC Name4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)cc2C(F)(F)F)[C@H]2CCN(C(=O)C3CCCC3)C2)cc1I
InChIInChI=1S/C25H24F4IN3O/c26-19-7-5-18(22(11-19)25(27,28)29)14-33(20-8-6-17(13-31)23(30)12-20)21-9-10-32(15-21)24(34)16-3-1-2-4-16/h5-8,11-12,16,21H,1-4,9-10,14-15H2/t21-/m0/s1
InChIKeyIKTLJAJDBZGLBM-NRFANRHFSA-N
XLogP6.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.38
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile?
The IUPAC name of 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile (CID 71091645) is 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile.
What is the SMILES notation for 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile?
The canonical SMILES for 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile is N#Cc1ccc(N(Cc2ccc(F)cc2C(F)(F)F)[C@H]2CCN(C(=O)C3CCCC3)C2)cc1I.
What is the InChIKey of 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile?
The InChIKey is IKTLJAJDBZGLBM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24F4IN3O/c26-19-7-5-18(22(11-19)25(27,28)29)14-33(20-8-6-17(13-31)23(30)12-20)21-9-10-32(15-21)24(34)16-3-1-2-4-16/h5-8,11-12,16,21H,1-4,9-10,14-15H2/t21-/m0/s1.
What are the key properties of 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile?
4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile has a molecular weight of 585.38 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile is sourced from PubChem (CID 71091645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).