[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C26H33F6N3O6 — CID 172716930

IUPAC[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O2.2C2HF3O2/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-26)22(27)21-11-6-8-17-7-4-5-10-20(17)21;2*3-2(4,5)1(6)7/h4-8,10-11,18-19,26H,2-3,9,12-16,23H2,1H3;2*(H,6,7)/t18-,19+;;/m1../s1
InChIKeyFZIKIYGOVNANEJ-QNCHGCKQSA-N
MW597.55 g/mol
LogP3.74
Rot. Bonds7

About [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172716930) has the molecular formula C26H33F6N3O6 and a molecular weight of 597.55 g/mol. Its IUPAC name is [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID172716930
Molecular FormulaC26H33F6N3O6
Molecular Weight597.55 g/mol
Exact Mass597.23
IUPAC Name[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O2.2C2HF3O2/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-26)22(27)21-11-6-8-17-7-4-5-10-20(17)21;2*3-2(4,5)1(6)7/h4-8,10-11,18-19,26H,2-3,9,12-16,23H2,1H3;2*(H,6,7)/t18-,19+;;/m1../s1
InChIKeyFZIKIYGOVNANEJ-QNCHGCKQSA-N
XLogP3.74
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.55
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-amino-3-(2-phenylmethoxyphenyl)propyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 11663795
[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 22941044
[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 22884059
butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
CID 22941020
[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
CID 22941045
[(3S)-4-[(3-benzylimidazol-4-yl)methyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390963
[3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 11603248
[(3S)-3-butyl-4-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390969
[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57161066
2-amino-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 75418356
[3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57273898
(3-butylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 56993036

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 172716930) is [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FZIKIYGOVNANEJ-QNCHGCKQSA-N. The full InChI is InChI=1S/C22H31N3O2.2C2HF3O2/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-26)22(27)21-11-6-8-17-7-4-5-10-20(17)21;2*3-2(4,5)1(6)7/h4-8,10-11,18-19,26H,2-3,9,12-16,23H2,1H3;2*(H,6,7)/t18-,19+;;/m1../s1.
What are the key properties of [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172716930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).