N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide

C27H38F2N4O3 — CID 57252109

IUPACN-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide
SMILESCNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](CC1CCC(F)(F)CC1)NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C27H38F2N4O3/c1-17(2)8-9-19(25(35)30-3)15-24(34)22(14-18-10-12-27(28,29)13-11-18)33-26(36)23-16-31-20-6-4-5-7-21(20)32-23/h4-7,16-19,22,24,34H,8-15H2,1-3H3,(H,30,35)(H,33,36)/t19-,22+,24+/m1/s1
InChIKeyYPYJQMPJOOFPJY-UCFCWBNQSA-N
MW504.62 g/mol
LogP4.49
Rot. Bonds11

About N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 57252109) has the molecular formula C27H38F2N4O3 and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide
PubChem CID57252109
Molecular FormulaC27H38F2N4O3
Molecular Weight504.62 g/mol
Exact Mass504.29
IUPAC NameN-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide
SMILESCNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](CC1CCC(F)(F)CC1)NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C27H38F2N4O3/c1-17(2)8-9-19(25(35)30-3)15-24(34)22(14-18-10-12-27(28,29)13-11-18)33-26(36)23-16-31-20-6-4-5-7-21(20)32-23/h4-7,16-19,22,24,34H,8-15H2,1-3H3,(H,30,35)(H,33,36)/t19-,22+,24+/m1/s1
InChIKeyYPYJQMPJOOFPJY-UCFCWBNQSA-N
XLogP4.49
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide (CID 57252109) is N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide is CNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](CC1CCC(F)(F)CC1)NC(=O)c1cnc2ccccc2n1.
What is the InChIKey of N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is YPYJQMPJOOFPJY-UCFCWBNQSA-N. The full InChI is InChI=1S/C27H38F2N4O3/c1-17(2)8-9-19(25(35)30-3)15-24(34)22(14-18-10-12-27(28,29)13-11-18)33-26(36)23-16-31-20-6-4-5-7-21(20)32-23/h4-7,16-19,22,24,34H,8-15H2,1-3H3,(H,30,35)(H,33,36)/t19-,22+,24+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-1-(4,4-difluorocyclohexyl)-3-hydroxy-8-methyl-5-(methylcarbamoyl)nonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 57252109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).