N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide

C27H33FN6O2 — CID 3190066

IUPACN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIInChI=1S/C27H33FN6O2/c1-5-22(26(36)29-27(2,3)4)34(23-16-10-12-18-11-6-7-13-19(18)23)24(35)17-33-31-25(30-32-33)20-14-8-9-15-21(20)28/h8-10,12,14-16,22H,5-7,11,13,17H2,1-4H3,(H,29,36)
InChIKeyRZMWVSKLYKWZJW-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.08
Rot. Bonds7

About N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide

N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide (PubChem CID 3190066) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide
PubChem CID3190066
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC NameN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIInChI=1S/C27H33FN6O2/c1-5-22(26(36)29-27(2,3)4)34(23-16-10-12-18-11-6-7-13-19(18)23)24(35)17-33-31-25(30-32-33)20-14-8-9-15-21(20)28/h8-10,12,14-16,22H,5-7,11,13,17H2,1-4H3,(H,29,36)
InChIKeyRZMWVSKLYKWZJW-UHFFFAOYSA-N
XLogP4.08
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide (CID 3190066) is N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide?
The InChIKey is RZMWVSKLYKWZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-5-22(26(36)29-27(2,3)4)34(23-16-10-12-18-11-6-7-13-19(18)23)24(35)17-33-31-25(30-32-33)20-14-8-9-15-21(20)28/h8-10,12,14-16,22H,5-7,11,13,17H2,1-4H3,(H,29,36).
What are the key properties of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide?
N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide has a molecular weight of 492.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]butanamide is sourced from PubChem (CID 3190066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).