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

C27H25F2N3O3 — CID 10874453

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIInChI=1S/C27H25F2N3O3/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
InChIKeyNSGKEWJWQBIYHL-RDGATRHJSA-N
MW477.51 g/mol
LogP3.84
Rot. Bonds10

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

N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide (PubChem CID 10874453) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide
PubChem CID10874453
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIInChI=1S/C27H25F2N3O3/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
InChIKeyNSGKEWJWQBIYHL-RDGATRHJSA-N
XLogP3.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide (CID 10874453) is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide is Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2ccccc2)c1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide?
The InChIKey is NSGKEWJWQBIYHL-RDGATRHJSA-N. The full InChI is InChI=1S/C27H25F2N3O3/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 N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide?
N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide has a molecular weight of 477.51 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 10874453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).