2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C33H33ClN4O2 — CID 139301199

IUPAC2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC4CNCCC4c4ccc(C#N)cc4)c3)o2)cc1
InChIInChI=1S/C33H33ClN4O2/c1-21-3-7-24(8-4-21)22(2)37-19-27-12-14-32(40-27)26-11-13-30(34)29(17-26)33(39)38-31-20-36-16-15-28(31)25-9-5-23(18-35)6-10-25/h3-14,17,22,28,31,36-37H,15-16,19-20H2,1-2H3,(H,38,39)/t22-,28?,31?/m1/s1
InChIKeyNRKHANFDMYPWBW-COEKJAFYSA-N
MW553.11 g/mol
LogP6.51
Rot. Bonds8

About 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 139301199) has the molecular formula C33H33ClN4O2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
PubChem CID139301199
Molecular FormulaC33H33ClN4O2
Molecular Weight553.11 g/mol
Exact Mass552.23
IUPAC Name2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
SMILESCc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC4CNCCC4c4ccc(C#N)cc4)c3)o2)cc1
InChIInChI=1S/C33H33ClN4O2/c1-21-3-7-24(8-4-21)22(2)37-19-27-12-14-32(40-27)26-11-13-30(34)29(17-26)33(39)38-31-20-36-16-15-28(31)25-9-5-23(18-35)6-10-25/h3-14,17,22,28,31,36-37H,15-16,19-20H2,1-2H3,(H,38,39)/t22-,28?,31?/m1/s1
InChIKeyNRKHANFDMYPWBW-COEKJAFYSA-N
XLogP6.51
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 139301199) is 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC4CNCCC4c4ccc(C#N)cc4)c3)o2)cc1.
What is the InChIKey of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
The InChIKey is NRKHANFDMYPWBW-COEKJAFYSA-N. The full InChI is InChI=1S/C33H33ClN4O2/c1-21-3-7-24(8-4-21)22(2)37-19-27-12-14-32(40-27)26-11-13-30(34)29(17-26)33(39)38-31-20-36-16-15-28(31)25-9-5-23(18-35)6-10-25/h3-14,17,22,28,31,36-37H,15-16,19-20H2,1-2H3,(H,38,39)/t22-,28?,31?/m1/s1.
What are the key properties of 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?
2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 553.11 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-cyanophenyl)piperidin-3-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139301199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).