N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide

C27H33FN6O4 — CID 3174854

IUPACN-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H33FN6O4/c1-18-9-14-23(38-18)26-30-32-34(31-26)17-24(35)33(16-22-8-5-15-37-22)25(19-10-12-20(28)13-11-19)27(36)29-21-6-3-2-4-7-21/h9-14,21-22,25H,2-8,15-17H2,1H3,(H,29,36)
InChIKeyJHNLSQZNJKIOHI-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.58
Rot. Bonds9

About N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide

N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 3174854) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
PubChem CID3174854
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC NameN-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C27H33FN6O4/c1-18-9-14-23(38-18)26-30-32-34(31-26)17-24(35)33(16-22-8-5-15-37-22)25(19-10-12-20(28)13-11-19)27(36)29-21-6-3-2-4-7-21/h9-14,21-22,25H,2-8,15-17H2,1H3,(H,29,36)
InChIKeyJHNLSQZNJKIOHI-UHFFFAOYSA-N
XLogP3.58
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide (CID 3174854) is N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide is Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)o1.
What is the InChIKey of N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is JHNLSQZNJKIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-18-9-14-23(38-18)26-30-32-34(31-26)17-24(35)33(16-22-8-5-15-37-22)25(19-10-12-20(28)13-11-19)27(36)29-21-6-3-2-4-7-21/h9-14,21-22,25H,2-8,15-17H2,1H3,(H,29,36).
What are the key properties of N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide?
N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 524.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 3174854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).