4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide

C27H25ClFN3O3 — CID 11730723

IUPAC4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIInChI=1S/C27H25ClFN3O3/c1-18-6-5-9-20(12-18)13-25(32-26(33)23-11-10-21(28)14-24(23)29)27(34)31-22(15-30)17-35-16-19-7-3-2-4-8-19/h2-12,14,22,25H,13,16-17H2,1H3,(H,31,34)(H,32,33)/t22-,25+/m1/s1
InChIKeyMSEWXEHJUWCBHP-RDGATRHJSA-N
MW493.97 g/mol
LogP4.35
Rot. Bonds10

About 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide

4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide (PubChem CID 11730723) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide
PubChem CID11730723
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIInChI=1S/C27H25ClFN3O3/c1-18-6-5-9-20(12-18)13-25(32-26(33)23-11-10-21(28)14-24(23)29)27(34)31-22(15-30)17-35-16-19-7-3-2-4-8-19/h2-12,14,22,25H,13,16-17H2,1H3,(H,31,34)(H,32,33)/t22-,25+/m1/s1
InChIKeyMSEWXEHJUWCBHP-RDGATRHJSA-N
XLogP4.35
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide (CID 11730723) is 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide is Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide?
The InChIKey is MSEWXEHJUWCBHP-RDGATRHJSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-18-6-5-9-20(12-18)13-25(32-26(33)23-11-10-21(28)14-24(23)29)27(34)31-22(15-30)17-35-16-19-7-3-2-4-8-19/h2-12,14,22,25H,13,16-17H2,1H3,(H,31,34)(H,32,33)/t22-,25+/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide?
4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide has a molecular weight of 493.97 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 11730723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).