1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

C28H36Cl2F3N3O4 — CID 18346023

IUPAC1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1NC(=O)N[C@@H](CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35Cl2N3O2.C2HF3O2/c1-26(2,3)24(30-25(32)29-22-7-5-6-8-23(22)33-4)17-31-13-11-18(12-14-31)15-19-9-10-20(27)21(28)16-19;3-2(4,5)1(6)7/h5-10,16,18,24H,11-15,17H2,1-4H3,(H2,29,30,32);(H,6,7)/t24-;/m0./s1
InChIKeyLOMIWVIHXMEJOO-JIDHJSLPSA-N
MW606.51 g/mol
LogP7.13
Rot. Bonds7

About 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 18346023) has the molecular formula C28H36Cl2F3N3O4 and a molecular weight of 606.51 g/mol. Its IUPAC name is 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID18346023
Molecular FormulaC28H36Cl2F3N3O4
Molecular Weight606.51 g/mol
Exact Mass605.20
IUPAC Name1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1NC(=O)N[C@@H](CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35Cl2N3O2.C2HF3O2/c1-26(2,3)24(30-25(32)29-22-7-5-6-8-23(22)33-4)17-31-13-11-18(12-14-31)15-19-9-10-20(27)21(28)16-19;3-2(4,5)1(6)7/h5-10,16,18,24H,11-15,17H2,1-4H3,(H2,29,30,32);(H,6,7)/t24-;/m0./s1
InChIKeyLOMIWVIHXMEJOO-JIDHJSLPSA-N
XLogP7.13
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.51
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 18346023) is 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is COc1ccccc1NC(=O)N[C@@H](CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is LOMIWVIHXMEJOO-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H35Cl2N3O2.C2HF3O2/c1-26(2,3)24(30-25(32)29-22-7-5-6-8-23(22)33-4)17-31-13-11-18(12-14-31)15-19-9-10-20(27)21(28)16-19;3-2(4,5)1(6)7/h5-10,16,18,24H,11-15,17H2,1-4H3,(H2,29,30,32);(H,6,7)/t24-;/m0./s1.
What are the key properties of 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 606.51 g/mol, XLogP of 7.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(2-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18346023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).