(2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C26H29F2N5O2 — CID 23646026

IUPAC(2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H29F2N5O2/c27-20-7-3-18(4-8-20)25(19-5-9-21(28)10-6-19)32-14-12-31(13-15-32)24(34)16-23(30)26(35)33-11-1-2-22(33)17-29/h3-10,22-23,25H,1-2,11-16,30H2/t22-,23-/m0/s1
InChIKeyBLQSJTWUUQHVBT-GOTSBHOMSA-N
MW481.55 g/mol
LogP2.43
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 23646026) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID23646026
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H29F2N5O2/c27-20-7-3-18(4-8-20)25(19-5-9-21(28)10-6-19)32-14-12-31(13-15-32)24(34)16-23(30)26(35)33-11-1-2-22(33)17-29/h3-10,22-23,25H,1-2,11-16,30H2/t22-,23-/m0/s1
InChIKeyBLQSJTWUUQHVBT-GOTSBHOMSA-N
XLogP2.43
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 23646026) is (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is BLQSJTWUUQHVBT-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c27-20-7-3-18(4-8-20)25(19-5-9-21(28)10-6-19)32-14-12-31(13-15-32)24(34)16-23(30)26(35)33-11-1-2-22(33)17-29/h3-10,22-23,25H,1-2,11-16,30H2/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 481.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23646026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).