(2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C36H44ClN7O3 — CID 68530484

IUPAC(2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESO=C(c1onc2ccccc12)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
InChIInChI=1S/C36H44ClN7O3/c37-28-12-10-26(11-13-28)22-32(40-29-14-18-42(19-15-29)35(46)33-30-8-4-5-9-31(30)41-47-33)34(45)43-20-16-36(17-21-43,23-44-25-38-24-39-44)27-6-2-1-3-7-27/h4-5,8-13,24-25,27,29,32,40H,1-3,6-7,14-23H2/t32-/m1/s1
InChIKeyMMRPVCWAGSHFBH-JGCGQSQUSA-N
MW658.25 g/mol
LogP5.77
Rot. Bonds9

About (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

(2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 68530484) has the molecular formula C36H44ClN7O3 and a molecular weight of 658.25 g/mol. Its IUPAC name is (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID68530484
Molecular FormulaC36H44ClN7O3
Molecular Weight658.25 g/mol
Exact Mass657.32
IUPAC Name(2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESO=C(c1onc2ccccc12)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
InChIInChI=1S/C36H44ClN7O3/c37-28-12-10-26(11-13-28)22-32(40-29-14-18-42(19-15-29)35(46)33-30-8-4-5-9-31(30)41-47-33)34(45)43-20-16-36(17-21-43,23-44-25-38-24-39-44)27-6-2-1-3-7-27/h4-5,8-13,24-25,27,29,32,40H,1-3,6-7,14-23H2/t32-/m1/s1
InChIKeyMMRPVCWAGSHFBH-JGCGQSQUSA-N
XLogP5.77
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.25
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 68530484) is (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is O=C(c1onc2ccccc12)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.
What is the InChIKey of (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is MMRPVCWAGSHFBH-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H44ClN7O3/c37-28-12-10-26(11-13-28)22-32(40-29-14-18-42(19-15-29)35(46)33-30-8-4-5-9-31(30)41-47-33)34(45)43-20-16-36(17-21-43,23-44-25-38-24-39-44)27-6-2-1-3-7-27/h4-5,8-13,24-25,27,29,32,40H,1-3,6-7,14-23H2/t32-/m1/s1.
What are the key properties of (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
(2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 658.25 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2,1-benzoxazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 68530484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).