[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C27H30F6N4O5 — CID 22941044

IUPAC[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O.2C2HF3O2/c1-2-3-9-20-16-27(13-12-26(20)15-19-14-24-17-25-19)23(28)22-11-6-8-18-7-4-5-10-21(18)22;2*3-2(4,5)1(6)7/h4-8,10-11,14,17,20H,2-3,9,12-13,15-16H2,1H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1
InChIKeyMOWGVFVTMHPPHX-FJSYBICCSA-N
MW604.55 g/mol
LogP5.35
Rot. Bonds6

About [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22941044) has the molecular formula C27H30F6N4O5 and a molecular weight of 604.55 g/mol. Its IUPAC name is [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID22941044
Molecular FormulaC27H30F6N4O5
Molecular Weight604.55 g/mol
Exact Mass604.21
IUPAC Name[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O.2C2HF3O2/c1-2-3-9-20-16-27(13-12-26(20)15-19-14-24-17-25-19)23(28)22-11-6-8-18-7-4-5-10-21(18)22;2*3-2(4,5)1(6)7/h4-8,10-11,14,17,20H,2-3,9,12-13,15-16H2,1H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1
InChIKeyMOWGVFVTMHPPHX-FJSYBICCSA-N
XLogP5.35
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 172716930
[(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-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57161066
[3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57273898
2-(1H-imidazol-5-yl)-1-[(2S)-2-(2-methoxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 10549323
[3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 172828797
butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
CID 22941020
(3-butylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 56993036
[4-[2-amino-3-(2-phenylmethoxyphenyl)propyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 11663795

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 22941044) is [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOWGVFVTMHPPHX-FJSYBICCSA-N. The full InChI is InChI=1S/C23H28N4O.2C2HF3O2/c1-2-3-9-20-16-27(13-12-26(20)15-19-14-24-17-25-19)23(28)22-11-6-8-18-7-4-5-10-21(18)22;2*3-2(4,5)1(6)7/h4-8,10-11,14,17,20H,2-3,9,12-13,15-16H2,1H3,(H,24,25);2*(H,6,7)/t20-;;/m0../s1.
What are the key properties of [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22941044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).