(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide

C16H25FN2O — CID 70870290

IUPAC(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
SMILESC[C@@H](CC1C=CC(F)=CC1)C(=O)N(C)C1CCNCC1
InChIInChI=1S/C16H25FN2O/c1-12(11-13-3-5-14(17)6-4-13)16(20)19(2)15-7-9-18-10-8-15/h3,5-6,12-13,15,18H,4,7-11H2,1-2H3/t12-,13?/m0/s1
InChIKeyPQVVIVQOMPKAGP-UEWDXFNNSA-N
MW280.39 g/mol
LogP2.65
Rot. Bonds4

About (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide

(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide (PubChem CID 70870290) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
PubChem CID70870290
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
SMILESC[C@@H](CC1C=CC(F)=CC1)C(=O)N(C)C1CCNCC1
InChIInChI=1S/C16H25FN2O/c1-12(11-13-3-5-14(17)6-4-13)16(20)19(2)15-7-9-18-10-8-15/h3,5-6,12-13,15,18H,4,7-11H2,1-2H3/t12-,13?/m0/s1
InChIKeyPQVVIVQOMPKAGP-UEWDXFNNSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide?
The IUPAC name of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide (CID 70870290) is (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide.
What is the SMILES notation for (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide?
The canonical SMILES for (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide is C[C@@H](CC1C=CC(F)=CC1)C(=O)N(C)C1CCNCC1.
What is the InChIKey of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide?
The InChIKey is PQVVIVQOMPKAGP-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-12(11-13-3-5-14(17)6-4-13)16(20)19(2)15-7-9-18-10-8-15/h3,5-6,12-13,15,18H,4,7-11H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide?
(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide has a molecular weight of 280.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide is sourced from PubChem (CID 70870290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).