2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride

C25H29ClF6N2O2 — CID 87795748

IUPAC2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESC[C@@H](O[C@H]1CCN(C(=O)C(C)(C)N)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H28F6N2O2.ClH/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-21-9-10-33(22(34)23(2,3)32)14-20(21)16-7-5-4-6-8-16;/h4-8,11-13,15,20-21H,9-10,14,32H2,1-3H3;1H/t15-,20+,21+;/m1./s1
InChIKeyFHMBVYBIFJZPHD-JWSHHTFZSA-N
MW538.96 g/mol
LogP6.35
Rot. Bonds5

About 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride

2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 87795748) has the molecular formula C25H29ClF6N2O2 and a molecular weight of 538.96 g/mol. Its IUPAC name is 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
PubChem CID87795748
Molecular FormulaC25H29ClF6N2O2
Molecular Weight538.96 g/mol
Exact Mass538.18
IUPAC Name2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
SMILESC[C@@H](O[C@H]1CCN(C(=O)C(C)(C)N)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C25H28F6N2O2.ClH/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-21-9-10-33(22(34)23(2,3)32)14-20(21)16-7-5-4-6-8-16;/h4-8,11-13,15,20-21H,9-10,14,32H2,1-3H3;1H/t15-,20+,21+;/m1./s1
InChIKeyFHMBVYBIFJZPHD-JWSHHTFZSA-N
XLogP6.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride (CID 87795748) is 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride is C[C@@H](O[C@H]1CCN(C(=O)C(C)(C)N)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
The InChIKey is FHMBVYBIFJZPHD-JWSHHTFZSA-N. The full InChI is InChI=1S/C25H28F6N2O2.ClH/c1-15(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-21-9-10-33(22(34)23(2,3)32)14-20(21)16-7-5-4-6-8-16;/h4-8,11-13,15,20-21H,9-10,14,32H2,1-3H3;1H/t15-,20+,21+;/m1./s1.
What are the key properties of 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride?
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 538.96 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 87795748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).