(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

C16H25F3N4O3 — CID 44561193

IUPAC(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)CN1CCCCC1=O
InChIInChI=1S/C16H25F3N4O3/c17-16(18,19)9-12-15(26)21-5-3-7-23(12)14(25)8-11(20)10-22-6-2-1-4-13(22)24/h11-12H,1-10,20H2,(H,21,26)/t11-,12+/m0/s1
InChIKeyYMKXMDJCLXUHNZ-NWDGAFQWSA-N
MW378.40 g/mol
LogP0.39
Rot. Bonds5

About (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (PubChem CID 44561193) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
PubChem CID44561193
Molecular FormulaC16H25F3N4O3
Molecular Weight378.40 g/mol
Exact Mass378.19
IUPAC Name(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)CN1CCCCC1=O
InChIInChI=1S/C16H25F3N4O3/c17-16(18,19)9-12-15(26)21-5-3-7-23(12)14(25)8-11(20)10-22-6-2-1-4-13(22)24/h11-12H,1-10,20H2,(H,21,26)/t11-,12+/m0/s1
InChIKeyYMKXMDJCLXUHNZ-NWDGAFQWSA-N
XLogP0.39
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-4-((S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 44561191
1-[5-(hydroxyamino)-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 91266576
1-(5-amino-5-oxopentyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
CID 142065780
1-(5-amino-5-oxopentyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 142065811
(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione
CID 170243284
(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione
CID 170243356
5-(3,3-Difluoropiperidin-1-yl)-2-formamido-5-oxopentanamide
CID 175824315
5-oxo-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 43603372
3-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]amino]azepan-2-one
CID 43782088
2-[(6-oxopiperidin-3-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 63662448
2-[(1-methyl-6-oxopiperidin-3-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 64656152
3-[Piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one
CID 64852576

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (CID 44561193) is (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)CN1CCCCC1=O.
What is the InChIKey of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
The InChIKey is YMKXMDJCLXUHNZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H25F3N4O3/c17-16(18,19)9-12-15(26)21-5-3-7-23(12)14(25)8-11(20)10-22-6-2-1-4-13(22)24/h11-12H,1-10,20H2,(H,21,26)/t11-,12+/m0/s1.
What are the key properties of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one?
(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one has a molecular weight of 378.40 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 44561193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).