[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C25H23F3N4O3 — CID 67269296

IUPAC[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H](Cc1ccc(-c2cc3ccccc3[nH]2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)24(34)35-32-12-4-3-7-22(32)23(33)30-19(15-29)13-16-8-10-17(11-9-16)21-14-18-5-1-2-6-20(18)31-21/h1-2,5-6,8-11,14,19,22,31H,3-4,7,12-13H2,(H,30,33)/t19-,22-/m0/s1
InChIKeySHDPBNQJGVMFSA-UGKGYDQZSA-N
MW484.48 g/mol
LogP4.26
Rot. Bonds6

About [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67269296) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67269296
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#C[C@H](Cc1ccc(-c2cc3ccccc3[nH]2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)24(34)35-32-12-4-3-7-22(32)23(33)30-19(15-29)13-16-8-10-17(11-9-16)21-14-18-5-1-2-6-20(18)31-21/h1-2,5-6,8-11,14,19,22,31H,3-4,7,12-13H2,(H,30,33)/t19-,22-/m0/s1
InChIKeySHDPBNQJGVMFSA-UGKGYDQZSA-N
XLogP4.26
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67269296) is [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is N#C[C@H](Cc1ccc(-c2cc3ccccc3[nH]2)cc1)NC(=O)[C@@H]1CCCCN1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SHDPBNQJGVMFSA-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)24(34)35-32-12-4-3-7-22(32)23(33)30-19(15-29)13-16-8-10-17(11-9-16)21-14-18-5-1-2-6-20(18)31-21/h1-2,5-6,8-11,14,19,22,31H,3-4,7,12-13H2,(H,30,33)/t19-,22-/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 484.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S)-1-cyano-2-[4-(1H-indol-2-yl)phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67269296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).