2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid

C30H30F3N3O6 — CID 22724673

IUPAC2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C/C(=O)Nc1cc(C(=O)NCC2CCNCC2)ccc1C(=O)O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N3O4.C2HF3O2/c1-18(21-7-6-20-4-2-3-5-22(20)15-21)14-26(32)31-25-16-23(8-9-24(25)28(34)35)27(33)30-17-19-10-12-29-13-11-19;3-2(4,5)1(6)7/h2-9,14-16,19,29H,10-13,17H2,1H3,(H,30,33)(H,31,32)(H,34,35);(H,6,7)/b18-14-;
InChIKeyMDMMXVGYBQGLNB-NYAKATHWSA-N
MW585.58 g/mol
LogP4.94
Rot. Bonds7

About 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid

2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22724673) has the molecular formula C30H30F3N3O6 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID22724673
Molecular FormulaC30H30F3N3O6
Molecular Weight585.58 g/mol
Exact Mass585.21
IUPAC Name2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C/C(=O)Nc1cc(C(=O)NCC2CCNCC2)ccc1C(=O)O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N3O4.C2HF3O2/c1-18(21-7-6-20-4-2-3-5-22(20)15-21)14-26(32)31-25-16-23(8-9-24(25)28(34)35)27(33)30-17-19-10-12-29-13-11-19;3-2(4,5)1(6)7/h2-9,14-16,19,29H,10-13,17H2,1H3,(H,30,33)(H,31,32)(H,34,35);(H,6,7)/b18-14-;
InChIKeyMDMMXVGYBQGLNB-NYAKATHWSA-N
XLogP4.94
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724700
5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 22724758
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
N-(pyrrolidin-3-ylmethyl)naphthalene-2-carboxamide
CID 80564611
methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
CID 70170797
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
4-chloro-3-naphthalen-2-yl-N-(piperidin-4-ylmethyl)benzamide
CID 68551759
5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 22724924
4-hydroxy-3-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 107671970
tert-butyl formate;4-tert-butyl-N-(piperidin-4-ylmethyl)benzamide
CID 174760700
N-(piperidin-4-ylmethyl)-1H-indole-5-carboxamide
CID 63747736
N-[(3-chlorocyclopentyl)methyl]naphthalene-2-carboxamide
CID 106126364

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid (CID 22724673) is 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid is C/C(=C/C(=O)Nc1cc(C(=O)NCC2CCNCC2)ccc1C(=O)O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MDMMXVGYBQGLNB-NYAKATHWSA-N. The full InChI is InChI=1S/C28H29N3O4.C2HF3O2/c1-18(21-7-6-20-4-2-3-5-22(20)15-21)14-26(32)31-25-16-23(8-9-24(25)28(34)35)27(33)30-17-19-10-12-29-13-11-19;3-2(4,5)1(6)7/h2-9,14-16,19,29H,10-13,17H2,1H3,(H,30,33)(H,31,32)(H,34,35);(H,6,7)/b18-14-;.
What are the key properties of 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid?
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 585.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22724673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).