(2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide

C27H23FN6O3S — CID 1144180

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
SMILESCc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)o1
InChIInChI=1S/C27H23FN6O3S/c1-18-9-14-22(37-18)25(27(36)29-16-19-10-12-20(28)13-11-19)34(21-6-3-2-4-7-21)24(35)17-33-31-26(30-32-33)23-8-5-15-38-23/h2-15,25H,16-17H2,1H3,(H,29,36)/t25-/m1/s1
InChIKeyHQNJVYNPCYEQAI-RUZDIDTESA-N
MW530.59 g/mol
LogP4.53
Rot. Bonds9

About (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide

(2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide (PubChem CID 1144180) has the molecular formula C27H23FN6O3S and a molecular weight of 530.59 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
PubChem CID1144180
Molecular FormulaC27H23FN6O3S
Molecular Weight530.59 g/mol
Exact Mass530.15
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
SMILESCc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)o1
InChIInChI=1S/C27H23FN6O3S/c1-18-9-14-22(37-18)25(27(36)29-16-19-10-12-20(28)13-11-19)34(21-6-3-2-4-7-21)24(35)17-33-31-26(30-32-33)23-8-5-15-38-23/h2-15,25H,16-17H2,1H3,(H,29,36)/t25-/m1/s1
InChIKeyHQNJVYNPCYEQAI-RUZDIDTESA-N
XLogP4.53
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide (CID 1144180) is (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide is Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)o1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The InChIKey is HQNJVYNPCYEQAI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23FN6O3S/c1-18-9-14-22(37-18)25(27(36)29-16-19-10-12-20(28)13-11-19)34(21-6-3-2-4-7-21)24(35)17-33-31-26(30-32-33)23-8-5-15-38-23/h2-15,25H,16-17H2,1H3,(H,29,36)/t25-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
(2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide has a molecular weight of 530.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide is sourced from PubChem (CID 1144180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).