(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone

C23H38F2N2O4 — CID 167328315

IUPAC(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCCOC1CCC(C(=O)N2C[C@@H](C)N(C(=O)C3CCC(OC)CC3F)[C@H](C)C2)C(F)C1
InChIInChI=1S/C23H38F2N2O4/c1-5-31-17-7-9-18(21(25)11-17)22(28)26-12-14(2)27(15(3)13-26)23(29)19-8-6-16(30-4)10-20(19)24/h14-21H,5-13H2,1-4H3/t14-,15-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyBCZKNAROHSFTGU-DKYLMGGASA-N
MW444.56 g/mol
LogP3.13
Rot. Bonds5

About (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone

(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 167328315) has the molecular formula C23H38F2N2O4 and a molecular weight of 444.56 g/mol. Its IUPAC name is (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID167328315
Molecular FormulaC23H38F2N2O4
Molecular Weight444.56 g/mol
Exact Mass444.28
IUPAC Name(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCCOC1CCC(C(=O)N2C[C@@H](C)N(C(=O)C3CCC(OC)CC3F)[C@H](C)C2)C(F)C1
InChIInChI=1S/C23H38F2N2O4/c1-5-31-17-7-9-18(21(25)11-17)22(28)26-12-14(2)27(15(3)13-26)23(29)19-8-6-16(30-4)10-20(19)24/h14-21H,5-13H2,1-4H3/t14-,15-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyBCZKNAROHSFTGU-DKYLMGGASA-N
XLogP3.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone (CID 167328315) is (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone is CCOC1CCC(C(=O)N2C[C@@H](C)N(C(=O)C3CCC(OC)CC3F)[C@H](C)C2)C(F)C1.
What is the InChIKey of (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is BCZKNAROHSFTGU-DKYLMGGASA-N. The full InChI is InChI=1S/C23H38F2N2O4/c1-5-31-17-7-9-18(21(25)11-17)22(28)26-12-14(2)27(15(3)13-26)23(29)19-8-6-16(30-4)10-20(19)24/h14-21H,5-13H2,1-4H3/t14-,15-,16?,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone?
(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 444.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 167328315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).