N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide

C26H33Cl2N5O — CID 53319881

IUPACN-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESC[C@H]1CN(c2ncc(NC(=O)C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33Cl2N5O/c1-18-16-32(25-24(28)14-22(15-29-25)30-26(34)20-4-5-20)12-13-33(18)23-8-10-31(11-9-23)17-19-2-6-21(27)7-3-19/h2-3,6-7,14-15,18,20,23H,4-5,8-13,16-17H2,1H3,(H,30,34)/t18-/m0/s1
InChIKeyKJKLZLSLVMCEOZ-SFHVURJKSA-N
MW502.49 g/mol
LogP4.91
Rot. Bonds6

About N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide

N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 53319881) has the molecular formula C26H33Cl2N5O and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID53319881
Molecular FormulaC26H33Cl2N5O
Molecular Weight502.49 g/mol
Exact Mass501.21
IUPAC NameN-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESC[C@H]1CN(c2ncc(NC(=O)C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33Cl2N5O/c1-18-16-32(25-24(28)14-22(15-29-25)30-26(34)20-4-5-20)12-13-33(18)23-8-10-31(11-9-23)17-19-2-6-21(27)7-3-19/h2-3,6-7,14-15,18,20,23H,4-5,8-13,16-17H2,1H3,(H,30,34)/t18-/m0/s1
InChIKeyKJKLZLSLVMCEOZ-SFHVURJKSA-N
XLogP4.91
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 53319881) is N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide is C[C@H]1CN(c2ncc(NC(=O)C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is KJKLZLSLVMCEOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33Cl2N5O/c1-18-16-32(25-24(28)14-22(15-29-25)30-26(34)20-4-5-20)12-13-33(18)23-8-10-31(11-9-23)17-19-2-6-21(27)7-3-19/h2-3,6-7,14-15,18,20,23H,4-5,8-13,16-17H2,1H3,(H,30,34)/t18-/m0/s1.
What are the key properties of N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide?
N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 502.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 53319881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).