N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide

C42H52FN5O3 — CID 21023765

IUPACN-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide
SMILESCC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C42H52FN5O3/c1-32(49)46-39(27-34-14-20-40(21-15-34)51-28-35-8-4-2-5-9-35)19-16-36(26-33-12-17-38(43)18-13-33)41(50)47-24-22-42(23-25-47,29-48-31-44-30-45-48)37-10-6-3-7-11-37/h2,4-5,8-9,12-15,17-18,20-21,30-31,36-37,39H,3,6-7,10-11,16,19,22-29H2,1H3,(H,46,49)
InChIKeySQRASUMNADGESA-UHFFFAOYSA-N
MW693.91 g/mol
LogP7.57
Rot. Bonds15

About N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide

N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide (PubChem CID 21023765) has the molecular formula C42H52FN5O3 and a molecular weight of 693.91 g/mol. Its IUPAC name is N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide
PubChem CID21023765
Molecular FormulaC42H52FN5O3
Molecular Weight693.91 g/mol
Exact Mass693.41
IUPAC NameN-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide
SMILESCC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C42H52FN5O3/c1-32(49)46-39(27-34-14-20-40(21-15-34)51-28-35-8-4-2-5-9-35)19-16-36(26-33-12-17-38(43)18-13-33)41(50)47-24-22-42(23-25-47,29-48-31-44-30-45-48)37-10-6-3-7-11-37/h2,4-5,8-9,12-15,17-18,20-21,30-31,36-37,39H,3,6-7,10-11,16,19,22-29H2,1H3,(H,46,49)
InChIKeySQRASUMNADGESA-UHFFFAOYSA-N
XLogP7.57
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.91
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide?
The IUPAC name of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide (CID 21023765) is N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide.
What is the SMILES notation for N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide?
The canonical SMILES for N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide is CC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide?
The InChIKey is SQRASUMNADGESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN5O3/c1-32(49)46-39(27-34-14-20-40(21-15-34)51-28-35-8-4-2-5-9-35)19-16-36(26-33-12-17-38(43)18-13-33)41(50)47-24-22-42(23-25-47,29-48-31-44-30-45-48)37-10-6-3-7-11-37/h2,4-5,8-9,12-15,17-18,20-21,30-31,36-37,39H,3,6-7,10-11,16,19,22-29H2,1H3,(H,46,49).
What are the key properties of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide?
N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide has a molecular weight of 693.91 g/mol, XLogP of 7.57, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide is sourced from PubChem (CID 21023765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).