3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one

C30H40F3N5O — CID 170945821

IUPAC3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCNc1ccc(N2CCNCC2)c(C(F)(F)F)c1)N1CCC(CNc2cccc3c2CCCC3)CC1
InChIInChI=1S/C30H40F3N5O/c31-30(32,33)26-20-24(8-9-28(26)37-18-14-34-15-19-37)35-13-10-29(39)38-16-11-22(12-17-38)21-36-27-7-3-5-23-4-1-2-6-25(23)27/h3,5,7-9,20,22,34-36H,1-2,4,6,10-19,21H2
InChIKeyJOYOGEBRWIURKO-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.15
Rot. Bonds8

About 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one

3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one (PubChem CID 170945821) has the molecular formula C30H40F3N5O and a molecular weight of 543.68 g/mol. Its IUPAC name is 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one
PubChem CID170945821
Molecular FormulaC30H40F3N5O
Molecular Weight543.68 g/mol
Exact Mass543.32
IUPAC Name3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCNc1ccc(N2CCNCC2)c(C(F)(F)F)c1)N1CCC(CNc2cccc3c2CCCC3)CC1
InChIInChI=1S/C30H40F3N5O/c31-30(32,33)26-20-24(8-9-28(26)37-18-14-34-15-19-37)35-13-10-29(39)38-16-11-22(12-17-38)21-36-27-7-3-5-23-4-1-2-6-25(23)27/h3,5,7-9,20,22,34-36H,1-2,4,6,10-19,21H2
InChIKeyJOYOGEBRWIURKO-UHFFFAOYSA-N
XLogP5.15
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]propanal
CID 175997049
1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109014417
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methyl]urea
CID 10433743
1-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethanone
CID 28573004
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethanone
CID 55434716
4-amino-1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]butan-1-one
CID 71148343
N-[(1-methylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 62655412
3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164720173
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
1-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109017301

Frequently Asked Questions

What is the IUPAC name of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one (CID 170945821) is 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one is O=C(CCNc1ccc(N2CCNCC2)c(C(F)(F)F)c1)N1CCC(CNc2cccc3c2CCCC3)CC1.
What is the InChIKey of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is JOYOGEBRWIURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O/c31-30(32,33)26-20-24(8-9-28(26)37-18-14-34-15-19-37)35-13-10-29(39)38-16-11-22(12-17-38)21-36-27-7-3-5-23-4-1-2-6-25(23)27/h3,5,7-9,20,22,34-36H,1-2,4,6,10-19,21H2.
What are the key properties of 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one?
3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 543.68 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-1-[4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 170945821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).