1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone

C16H19F5N2O2 — CID 86648633

IUPAC1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC[C@H](NCc2ccccc2)[C@H](OCC(F)F)C1)C(F)(F)F
InChIInChI=1S/C16H19F5N2O2/c17-14(18)10-25-13-9-23(15(24)16(19,20)21)7-6-12(13)22-8-11-4-2-1-3-5-11/h1-5,12-14,22H,6-10H2/t12-,13+/m0/s1
InChIKeySAFLKBWJZYWUEZ-QWHCGFSZSA-N
MW366.33 g/mol
LogP2.59
Rot. Bonds6

About 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone

1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 86648633) has the molecular formula C16H19F5N2O2 and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID86648633
Molecular FormulaC16H19F5N2O2
Molecular Weight366.33 g/mol
Exact Mass366.14
IUPAC Name1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC[C@H](NCc2ccccc2)[C@H](OCC(F)F)C1)C(F)(F)F
InChIInChI=1S/C16H19F5N2O2/c17-14(18)10-25-13-9-23(15(24)16(19,20)21)7-6-12(13)22-8-11-4-2-1-3-5-11/h1-5,12-14,22H,6-10H2/t12-,13+/m0/s1
InChIKeySAFLKBWJZYWUEZ-QWHCGFSZSA-N
XLogP2.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 86648633) is 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC[C@H](NCc2ccccc2)[C@H](OCC(F)F)C1)C(F)(F)F.
What is the InChIKey of 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is SAFLKBWJZYWUEZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19F5N2O2/c17-14(18)10-25-13-9-23(15(24)16(19,20)21)7-6-12(13)22-8-11-4-2-1-3-5-11/h1-5,12-14,22H,6-10H2/t12-,13+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 366.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(benzylamino)-3-(2,2-difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86648633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).