(2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide

C48H39F9N4O4 — CID 87241622

IUPAC(2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide
SMILESCc1cc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)[C@](O)(c2ccc(F)cc2)[C@](O)(C(=O)N(CCc2ccc(C(F)(F)F)cn2)c2ccc3c(c2)CCC3)c2ccc(F)cc2)ccc1F
InChIInChI=1S/C48H39F9N4O4/c1-29-25-40(19-20-42(29)51)60(23-21-38-16-10-34(27-58-38)47(52,53)54)43(62)45(64,32-6-12-36(49)13-7-32)46(65,33-8-14-37(50)15-9-33)44(63)61(41-18-5-30-3-2-4-31(30)26-41)24-22-39-17-11-35(28-59-39)48(55,56)57/h5-20,25-28,64-65H,2-4,21-24H2,1H3/t45-,46-/m1/s1
InChIKeyPYFRHZFGRRQHKL-AWSIMMLFSA-N
MW906.85 g/mol
LogP9.36
Rot. Bonds13

About (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide

(2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide (PubChem CID 87241622) has the molecular formula C48H39F9N4O4 and a molecular weight of 906.85 g/mol. Its IUPAC name is (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide
PubChem CID87241622
Molecular FormulaC48H39F9N4O4
Molecular Weight906.85 g/mol
Exact Mass906.28
IUPAC Name(2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide
SMILESCc1cc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)[C@](O)(c2ccc(F)cc2)[C@](O)(C(=O)N(CCc2ccc(C(F)(F)F)cn2)c2ccc3c(c2)CCC3)c2ccc(F)cc2)ccc1F
InChIInChI=1S/C48H39F9N4O4/c1-29-25-40(19-20-42(29)51)60(23-21-38-16-10-34(27-58-38)47(52,53)54)43(62)45(64,32-6-12-36(49)13-7-32)46(65,33-8-14-37(50)15-9-33)44(63)61(41-18-5-30-3-2-4-31(30)26-41)24-22-39-17-11-35(28-59-39)48(55,56)57/h5-20,25-28,64-65H,2-4,21-24H2,1H3/t45-,46-/m1/s1
InChIKeyPYFRHZFGRRQHKL-AWSIMMLFSA-N
XLogP9.36
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.85
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide?
The IUPAC name of (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide (CID 87241622) is (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide.
What is the SMILES notation for (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide?
The canonical SMILES for (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide is Cc1cc(N(CCc2ccc(C(F)(F)F)cn2)C(=O)[C@](O)(c2ccc(F)cc2)[C@](O)(C(=O)N(CCc2ccc(C(F)(F)F)cn2)c2ccc3c(c2)CCC3)c2ccc(F)cc2)ccc1F.
What is the InChIKey of (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide?
The InChIKey is PYFRHZFGRRQHKL-AWSIMMLFSA-N. The full InChI is InChI=1S/C48H39F9N4O4/c1-29-25-40(19-20-42(29)51)60(23-21-38-16-10-34(27-58-38)47(52,53)54)43(62)45(64,32-6-12-36(49)13-7-32)46(65,33-8-14-37(50)15-9-33)44(63)61(41-18-5-30-3-2-4-31(30)26-41)24-22-39-17-11-35(28-59-39)48(55,56)57/h5-20,25-28,64-65H,2-4,21-24H2,1H3/t45-,46-/m1/s1.
What are the key properties of (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide?
(2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide has a molecular weight of 906.85 g/mol, XLogP of 9.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluoro-3-methylphenyl)-2,3-bis(4-fluorophenyl)-2,3-dihydroxy-N,N'-bis[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]butanediamide is sourced from PubChem (CID 87241622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).