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

C27H29F3N4O4 — CID 175710941

IUPACN-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)C2CNCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2.C2HF3O2/c1-16-10-11-19(29-25(31)23-15-26-12-13-27-23)14-22(16)24(30)28-17(2)20-9-5-7-18-6-3-4-8-21(18)20;3-2(4,5)1(6)7/h3-11,14,17,23,26-27H,12-13,15H2,1-2H3,(H,28,30)(H,29,31);(H,6,7)/t17-,23?;/m1./s1
InChIKeyMWSDPANYZBOXGJ-BAHXIVKCSA-N
MW530.55 g/mol
LogP3.77
Rot. Bonds5

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

N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175710941) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175710941
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC NameN-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)C2CNCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2.C2HF3O2/c1-16-10-11-19(29-25(31)23-15-26-12-13-27-23)14-22(16)24(30)28-17(2)20-9-5-7-18-6-3-4-8-21(18)20;3-2(4,5)1(6)7/h3-11,14,17,23,26-27H,12-13,15H2,1-2H3,(H,28,30)(H,29,31);(H,6,7)/t17-,23?;/m1./s1
InChIKeyMWSDPANYZBOXGJ-BAHXIVKCSA-N
XLogP3.77
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175710941) is N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)C2CNCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MWSDPANYZBOXGJ-BAHXIVKCSA-N. The full InChI is InChI=1S/C25H28N4O2.C2HF3O2/c1-16-10-11-19(29-25(31)23-15-26-12-13-27-23)14-22(16)24(30)28-17(2)20-9-5-7-18-6-3-4-8-21(18)20;3-2(4,5)1(6)7/h3-11,14,17,23,26-27H,12-13,15H2,1-2H3,(H,28,30)(H,29,31);(H,6,7)/t17-,23?;/m1./s1.
What are the key properties of N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).