N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide

C25H29FN6O4 — CID 3179859

IUPACN-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIInChI=1S/C25H29FN6O4/c1-16(25(34)27-18-8-4-5-9-18)32(20-11-7-6-10-19(20)26)23(33)15-31-29-24(28-30-31)17-12-13-21(35-2)22(14-17)36-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,27,34)
InChIKeyAIPQEJLMXGYRRJ-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.98
Rot. Bonds9

About N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide

N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide (PubChem CID 3179859) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide
PubChem CID3179859
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC NameN-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIInChI=1S/C25H29FN6O4/c1-16(25(34)27-18-8-4-5-9-18)32(20-11-7-6-10-19(20)26)23(33)15-31-29-24(28-30-31)17-12-13-21(35-2)22(14-17)36-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,27,34)
InChIKeyAIPQEJLMXGYRRJ-UHFFFAOYSA-N
XLogP2.98
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methylanilino)propanamide
CID 23741250
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877
2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-N-cyclopentylpropanamide
CID 3179880
N-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 56604863
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)pentanamide
CID 40620489
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide
CID 98091086
(2R)-N-cyclopentyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)propanamide
CID 25446400
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446251
(2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide
CID 1153766
(2S)-N-cyclopentyl-2-(3-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446231
2-(3-chloro-4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-cyclopentylpropanamide
CID 3179866
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 3179898

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide?
The IUPAC name of N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide (CID 3179859) is N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide.
What is the SMILES notation for N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide?
The canonical SMILES for N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide is COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(C)C(=O)NC3CCCC3)n2)cc1OC.
What is the InChIKey of N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide?
The InChIKey is AIPQEJLMXGYRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-16(25(34)27-18-8-4-5-9-18)32(20-11-7-6-10-19(20)26)23(33)15-31-29-24(28-30-31)17-12-13-21(35-2)22(14-17)36-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,27,34).
What are the key properties of N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide?
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide has a molecular weight of 496.54 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide is sourced from PubChem (CID 3179859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).