(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide

C30H31FN6O3 — CID 98090912

IUPAC(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H31FN6O3/c1-20-7-9-22(10-8-20)29-33-35-36(34-29)19-27(38)37(25-15-13-23(31)14-16-25)28(21-11-17-26(40-2)18-12-21)30(39)32-24-5-3-4-6-24/h7-18,24,28H,3-6,19H2,1-2H3,(H,32,39)/t28-/m1/s1
InChIKeyWKWMXZUTHJXRPN-MUUNZHRXSA-N
MW542.62 g/mol
LogP4.63
Rot. Bonds9

About (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide

(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide (PubChem CID 98090912) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
PubChem CID98090912
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC Name(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H31FN6O3/c1-20-7-9-22(10-8-20)29-33-35-36(34-29)19-27(38)37(25-15-13-23(31)14-16-25)28(21-11-17-26(40-2)18-12-21)30(39)32-24-5-3-4-6-24/h7-18,24,28H,3-6,19H2,1-2H3,(H,32,39)/t28-/m1/s1
InChIKeyWKWMXZUTHJXRPN-MUUNZHRXSA-N
XLogP4.63
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
CID 3180504
(2R)-N-cyclopentyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)propanamide
CID 25446400
N-cyclohexyl-2-(4-fluorophenyl)-2-[2-hydroxyethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3354537
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 40665250
(2S)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
CID 25448706
N-cyclopentyl-2-(4-fluorophenyl)-2-(4-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 3190125
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide
CID 98091086
N-cyclopentyl-2-(4-methoxyphenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 3180252
2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 3180684
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1142906
N-cyclohexyl-2-[3-ethoxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 3174839
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446251

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide (CID 98090912) is (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?
The InChIKey is WKWMXZUTHJXRPN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-20-7-9-22(10-8-20)29-33-35-36(34-29)19-27(38)37(25-15-13-23(31)14-16-25)28(21-11-17-26(40-2)18-12-21)30(39)32-24-5-3-4-6-24/h7-18,24,28H,3-6,19H2,1-2H3,(H,32,39)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide has a molecular weight of 542.62 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98090912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).