N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide

C23H37F2N3O4 — CID 167328287

IUPACN-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide
SMILESCOC1CCC(C(=O)N2[C@H](C)CN(C(=O)C3CC(NC(C)=O)CCC3F)C[C@H]2C)C(F)C1
InChIInChI=1S/C23H37F2N3O4/c1-13-11-27(22(30)19-9-16(26-15(3)29)5-8-20(19)24)12-14(2)28(13)23(31)18-7-6-17(32-4)10-21(18)25/h13-14,16-21H,5-12H2,1-4H3,(H,26,29)/t13-,14-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyDJBBAGRMQSZIEL-ZCYKAKSPSA-N
MW457.56 g/mol
LogP2.23
Rot. Bonds4

About N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide

N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide (PubChem CID 167328287) has the molecular formula C23H37F2N3O4 and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide
PubChem CID167328287
Molecular FormulaC23H37F2N3O4
Molecular Weight457.56 g/mol
Exact Mass457.28
IUPAC NameN-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide
SMILESCOC1CCC(C(=O)N2[C@H](C)CN(C(=O)C3CC(NC(C)=O)CCC3F)C[C@H]2C)C(F)C1
InChIInChI=1S/C23H37F2N3O4/c1-13-11-27(22(30)19-9-16(26-15(3)29)5-8-20(19)24)12-14(2)28(13)23(31)18-7-6-17(32-4)10-21(18)25/h13-14,16-21H,5-12H2,1-4H3,(H,26,29)/t13-,14-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyDJBBAGRMQSZIEL-ZCYKAKSPSA-N
XLogP2.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide (CID 167328287) is N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide is COC1CCC(C(=O)N2[C@H](C)CN(C(=O)C3CC(NC(C)=O)CCC3F)C[C@H]2C)C(F)C1.
What is the InChIKey of N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide?
The InChIKey is DJBBAGRMQSZIEL-ZCYKAKSPSA-N. The full InChI is InChI=1S/C23H37F2N3O4/c1-13-11-27(22(30)19-9-16(26-15(3)29)5-8-20(19)24)12-14(2)28(13)23(31)18-7-6-17(32-4)10-21(18)25/h13-14,16-21H,5-12H2,1-4H3,(H,26,29)/t13-,14-,16?,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide?
N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazine-1-carbonyl]cyclohexyl]acetamide is sourced from PubChem (CID 167328287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).