(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H30F3N3O4 — CID 175710894

IUPAC(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O2.C2HF3O2/c1-17-13-14-20(29-26(31)24-12-5-6-15-27-24)16-23(17)25(30)28-18(2)21-11-7-9-19-8-3-4-10-22(19)21;3-2(4,5)1(6)7/h3-4,7-11,13-14,16,18,24,27H,5-6,12,15H2,1-2H3,(H,28,30)(H,29,31);(H,6,7)/t18-,24-;/m1./s1
InChIKeyPDHKNZVLEQAUJU-BIMIHNQBSA-N
MW529.56 g/mol
LogP5.35
Rot. Bonds5

About (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175710894) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175710894
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O2.C2HF3O2/c1-17-13-14-20(29-26(31)24-12-5-6-15-27-24)16-23(17)25(30)28-18(2)21-11-7-9-19-8-3-4-10-22(19)21;3-2(4,5)1(6)7/h3-4,7-11,13-14,16,18,24,27H,5-6,12,15H2,1-2H3,(H,28,30)(H,29,31);(H,6,7)/t18-,24-;/m1./s1
InChIKeyPDHKNZVLEQAUJU-BIMIHNQBSA-N
XLogP5.35
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175710894) is (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PDHKNZVLEQAUJU-BIMIHNQBSA-N. The full InChI is InChI=1S/C26H29N3O2.C2HF3O2/c1-17-13-14-20(29-26(31)24-12-5-6-15-27-24)16-23(17)25(30)28-18(2)21-11-7-9-19-8-3-4-10-22(19)21;3-2(4,5)1(6)7/h3-4,7-11,13-14,16,18,24,27H,5-6,12,15H2,1-2H3,(H,28,30)(H,29,31);(H,6,7)/t18-,24-;/m1./s1.
What are the key properties of (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.56 g/mol, XLogP of 5.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).