N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide

C22H23Cl3N2O — CID 46229866

IUPACN-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIInChI=1S/C22H23Cl3N2O/c23-16-4-7-18(8-5-16)27-13-14(12-26-22(28)15-2-3-15)1-10-21(27)19-9-6-17(24)11-20(19)25/h4-9,11,14-15,21H,1-3,10,12-13H2,(H,26,28)/t14-,21-/m0/s1
InChIKeyKVQFDDPVQAENDN-QKKBWIMNSA-N
MW437.80 g/mol
LogP6.13
Rot. Bonds5

About N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide

N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 46229866) has the molecular formula C22H23Cl3N2O and a molecular weight of 437.80 g/mol. Its IUPAC name is N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID46229866
Molecular FormulaC22H23Cl3N2O
Molecular Weight437.80 g/mol
Exact Mass436.09
IUPAC NameN-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIInChI=1S/C22H23Cl3N2O/c23-16-4-7-18(8-5-16)27-13-14(12-26-22(28)15-2-3-15)1-10-21(27)19-9-6-17(24)11-20(19)25/h4-9,11,14-15,21H,1-3,10,12-13H2,(H,26,28)/t14-,21-/m0/s1
InChIKeyKVQFDDPVQAENDN-QKKBWIMNSA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide (CID 46229866) is N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1.
What is the InChIKey of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is KVQFDDPVQAENDN-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H23Cl3N2O/c23-16-4-7-18(8-5-16)27-13-14(12-26-22(28)15-2-3-15)1-10-21(27)19-9-6-17(24)11-20(19)25/h4-9,11,14-15,21H,1-3,10,12-13H2,(H,26,28)/t14-,21-/m0/s1.
What are the key properties of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 437.80 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 46229866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).