N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

C30H40Cl2N4O2 — CID 44590720

IUPACN-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C30H40Cl2N4O2/c1-3-36(30(38)33-20-22-12-13-26(31)27(32)19-22)25-14-16-35(17-15-25)21(2)18-28(23-8-5-4-6-9-23)34-29(37)24-10-7-11-24/h4-6,8-9,12-13,19,21,24-25,28H,3,7,10-11,14-18,20H2,1-2H3,(H,33,38)(H,34,37)/t21?,28-/m0/s1
InChIKeyIOCVTFGTNVAJNQ-QVWGJOIVSA-N
MW559.58 g/mol
LogP6.43
Rot. Bonds10

About N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590720) has the molecular formula C30H40Cl2N4O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590720
Molecular FormulaC30H40Cl2N4O2
Molecular Weight559.58 g/mol
Exact Mass558.25
IUPAC NameN-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C30H40Cl2N4O2/c1-3-36(30(38)33-20-22-12-13-26(31)27(32)19-22)25-14-16-35(17-15-25)21(2)18-28(23-8-5-4-6-9-23)34-29(37)24-10-7-11-24/h4-6,8-9,12-13,19,21,24-25,28H,3,7,10-11,14-18,20H2,1-2H3,(H,33,38)(H,34,37)/t21?,28-/m0/s1
InChIKeyIOCVTFGTNVAJNQ-QVWGJOIVSA-N
XLogP6.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590720) is N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is IOCVTFGTNVAJNQ-QVWGJOIVSA-N. The full InChI is InChI=1S/C30H40Cl2N4O2/c1-3-36(30(38)33-20-22-12-13-26(31)27(32)19-22)25-14-16-35(17-15-25)21(2)18-28(23-8-5-4-6-9-23)34-29(37)24-10-7-11-24/h4-6,8-9,12-13,19,21,24-25,28H,3,7,10-11,14-18,20H2,1-2H3,(H,33,38)(H,34,37)/t21?,28-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 559.58 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).