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

C29H32F3N3O4 — CID 175710898

IUPAC(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H]2CCCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-18-14-15-21(29-27(32)25-13-6-7-16-30(25)3)17-24(18)26(31)28-19(2)22-12-8-10-20-9-4-5-11-23(20)22;3-2(4,5)1(6)7/h4-5,8-12,14-15,17,19,25H,6-7,13,16H2,1-3H3,(H,28,31)(H,29,32);(H,6,7)/t19-,25-;/m1./s1
InChIKeyIRBITHSSLGJLFE-HOUTYYGFSA-N
MW543.59 g/mol
LogP5.70
Rot. Bonds5

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

(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175710898) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is (2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175710898
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)[C@H]2CCCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-18-14-15-21(29-27(32)25-13-6-7-16-30(25)3)17-24(18)26(31)28-19(2)22-12-8-10-20-9-4-5-11-23(20)22;3-2(4,5)1(6)7/h4-5,8-12,14-15,17,19,25H,6-7,13,16H2,1-3H3,(H,28,31)(H,29,32);(H,6,7)/t19-,25-;/m1./s1
InChIKeyIRBITHSSLGJLFE-HOUTYYGFSA-N
XLogP5.70
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175710898) is (2R)-1-methyl-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)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-methyl-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]2CCCCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IRBITHSSLGJLFE-HOUTYYGFSA-N. The full InChI is InChI=1S/C27H31N3O2.C2HF3O2/c1-18-14-15-21(29-27(32)25-13-6-7-16-30(25)3)17-24(18)26(31)28-19(2)22-12-8-10-20-9-4-5-11-23(20)22;3-2(4,5)1(6)7/h4-5,8-12,14-15,17,19,25H,6-7,13,16H2,1-3H3,(H,28,31)(H,29,32);(H,6,7)/t19-,25-;/m1./s1.
What are the key properties of (2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.59 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).