[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C16H17F3N2O4 — CID 9009454

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)12-5-3-10(4-6-12)15(24)25-9-13(22)21-7-1-2-11(8-21)14(20)23/h3-6,11H,1-2,7-9H2,(H2,20,23)/t11-/m0/s1
InChIKeyCLQHFCXVNXIUBL-NSHDSACASA-N
MW358.32 g/mol
LogP1.59
Rot. Bonds4

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 9009454) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID9009454
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N2O4/c17-16(18,19)12-5-3-10(4-6-12)15(24)25-9-13(22)21-7-1-2-11(8-21)14(20)23/h3-6,11H,1-2,7-9H2,(H2,20,23)/t11-/m0/s1
InChIKeyCLQHFCXVNXIUBL-NSHDSACASA-N
XLogP1.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 9492270
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
(3S)-1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxamide
CID 172675159
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202589
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201584
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 134028786
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 55320542

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 9009454) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is CLQHFCXVNXIUBL-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F3N2O4/c17-16(18,19)12-5-3-10(4-6-12)15(24)25-9-13(22)21-7-1-2-11(8-21)14(20)23/h3-6,11H,1-2,7-9H2,(H2,20,23)/t11-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 358.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 9009454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).