2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C21H29ClF6N2O5 — CID 155842619

IUPAC2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1Cc1cccc(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27ClN2O.2C2HF3O2/c1-14-16(7-8-19(2)3)13-21-10-9-20(14)12-15-5-4-6-17(18)11-15;2*3-2(4,5)1(6)7/h4-6,11,14,16H,7-10,12-13H2,1-3H3;2*(H,6,7)/t14-,16+;;/m0../s1
InChIKeyUGOLAXPHKDSJKP-HSAGCVDLSA-N
MW538.91 g/mol
LogP4.40
Rot. Bonds5

About 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842619) has the molecular formula C21H29ClF6N2O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842619
Molecular FormulaC21H29ClF6N2O5
Molecular Weight538.91 g/mol
Exact Mass538.17
IUPAC Name2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1Cc1cccc(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27ClN2O.2C2HF3O2/c1-14-16(7-8-19(2)3)13-21-10-9-20(14)12-15-5-4-6-17(18)11-15;2*3-2(4,5)1(6)7/h4-6,11,14,16H,7-10,12-13H2,1-3H3;2*(H,6,7)/t14-,16+;;/m0../s1
InChIKeyUGOLAXPHKDSJKP-HSAGCVDLSA-N
XLogP4.40
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5aR,8aS)-7-[(3-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023311
[2-[(2-Chlorophenyl)methyl-prop-2-enylamino]-3-fluoropropyl] 2-methylpropanoate
CID 11961784
2-[1-(3-Chloro-4-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067605
Ethyl 2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetate
CID 113345766
Ethyl 2-[(5-chloro-2-fluorophenyl)methyl-propan-2-ylamino]acetate
CID 113345768
Ethyl 2-[(3-chloro-2-fluorophenyl)methyl-propan-2-ylamino]acetate
CID 113345769
2-[[1-[1-(3-Chloro-4-fluorophenyl)ethyl]azepan-4-yl]-methylamino]acetic acid
CID 120490961
2-[[1-[(3-Chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 121922666
2-[[1-[[3-Chloro-5-(trifluoromethyl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043465
2-[[1-[(3-Chloro-5-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043493
2-[[1-[(3-Chloro-4-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043533
2-[[1-[(5-Chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155842619) is 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is C[C@H]1[C@H](CCN(C)C)COCCN1Cc1cccc(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UGOLAXPHKDSJKP-HSAGCVDLSA-N. The full InChI is InChI=1S/C17H27ClN2O.2C2HF3O2/c1-14-16(7-8-19(2)3)13-21-10-9-20(14)12-15-5-4-6-17(18)11-15;2*3-2(4,5)1(6)7/h4-6,11,14,16H,7-10,12-13H2,1-3H3;2*(H,6,7)/t14-,16+;;/m0../s1.
What are the key properties of 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.91 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6S)-4-[(3-chlorophenyl)methyl]-5-methyl-1,4-oxazepan-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).