N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide

C28H33ClF3N3O4S — CID 11238773

IUPACN-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide
SMILESO=C(C[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCOc2cc(CN3CCCCC3)c(Cl)cc21
InChIInChI=1S/C28H33ClF3N3O4S/c29-24-17-23-25(9-13-39-26(23)14-19(24)18-34-10-2-1-3-11-34)33-27(36)16-21-7-5-12-35(21)40(37,38)22-8-4-6-20(15-22)28(30,31)32/h4,6,8,14-15,17,21,25H,1-3,5,7,9-13,16,18H2,(H,33,36)/t21-,25+/m0/s1
InChIKeySAKPZJLGMQOSDR-SQJMNOBHSA-N
MW600.10 g/mol
LogP5.53
Rot. Bonds7

About N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide

N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide (PubChem CID 11238773) has the molecular formula C28H33ClF3N3O4S and a molecular weight of 600.10 g/mol. Its IUPAC name is N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide
PubChem CID11238773
Molecular FormulaC28H33ClF3N3O4S
Molecular Weight600.10 g/mol
Exact Mass599.18
IUPAC NameN-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide
SMILESO=C(C[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCOc2cc(CN3CCCCC3)c(Cl)cc21
InChIInChI=1S/C28H33ClF3N3O4S/c29-24-17-23-25(9-13-39-26(23)14-19(24)18-34-10-2-1-3-11-34)33-27(36)16-21-7-5-12-35(21)40(37,38)22-8-4-6-20(15-22)28(30,31)32/h4,6,8,14-15,17,21,25H,1-3,5,7,9-13,16,18H2,(H,33,36)/t21-,25+/m0/s1
InChIKeySAKPZJLGMQOSDR-SQJMNOBHSA-N
XLogP5.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.10
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide (CID 11238773) is N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide is O=C(C[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCOc2cc(CN3CCCCC3)c(Cl)cc21.
What is the InChIKey of N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
The InChIKey is SAKPZJLGMQOSDR-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H33ClF3N3O4S/c29-24-17-23-25(9-13-39-26(23)14-19(24)18-34-10-2-1-3-11-34)33-27(36)16-21-7-5-12-35(21)40(37,38)22-8-4-6-20(15-22)28(30,31)32/h4,6,8,14-15,17,21,25H,1-3,5,7,9-13,16,18H2,(H,33,36)/t21-,25+/m0/s1.
What are the key properties of N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide has a molecular weight of 600.10 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-chloro-7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 11238773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).