N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide

C22H32F3N5O4 — CID 164701821

IUPACN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide
SMILESCC1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
InChIInChI=1S/C22H32F3N5O4/c1-12-6-8-30(19(33)16(21(2,3)4)29-20(34)22(23,24)25)15(9-12)18(32)28-14(11-26)10-13-5-7-27-17(13)31/h12-16H,5-10H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t12?,13-,14-,15?,16+/m0/s1
InChIKeyREFKIAYUYFUWJD-BEBHXBEKSA-N
MW487.52 g/mol
LogP1.24
Rot. Bonds6

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide (PubChem CID 164701821) has the molecular formula C22H32F3N5O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide
PubChem CID164701821
Molecular FormulaC22H32F3N5O4
Molecular Weight487.52 g/mol
Exact Mass487.24
IUPAC NameN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide
SMILESCC1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
InChIInChI=1S/C22H32F3N5O4/c1-12-6-8-30(19(33)16(21(2,3)4)29-20(34)22(23,24)25)15(9-12)18(32)28-14(11-26)10-13-5-7-27-17(13)31/h12-16H,5-10H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t12?,13-,14-,15?,16+/m0/s1
InChIKeyREFKIAYUYFUWJD-BEBHXBEKSA-N
XLogP1.24
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide (CID 164701821) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide is CC1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1.
What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide?
The InChIKey is REFKIAYUYFUWJD-BEBHXBEKSA-N. The full InChI is InChI=1S/C22H32F3N5O4/c1-12-6-8-30(19(33)16(21(2,3)4)29-20(34)22(23,24)25)15(9-12)18(32)28-14(11-26)10-13-5-7-27-17(13)31/h12-16H,5-10H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t12?,13-,14-,15?,16+/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide?
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-methylpiperidine-2-carboxamide is sourced from PubChem (CID 164701821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).