cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide

C23H18ClF4N3O3S — CID 134203414

IUPACcis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18ClF4N3O3S/c24-18-12-29-19(13-1-8-21(30-10-13)23(26,27)28)9-14(18)11-31-22(32)17-6-7-20(17)35(33,34)16-4-2-15(25)3-5-16/h1-5,8-10,12,17,20H,6-7,11H2,(H,31,32)/t17-,20+/m1/s1
InChIKeyHFOXGYXSDJIWDB-XLIONFOSSA-N
MW527.93 g/mol
LogP4.82
Rot. Bonds6

About cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide

cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (PubChem CID 134203414) has the molecular formula C23H18ClF4N3O3S and a molecular weight of 527.93 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
PubChem CID134203414
Molecular FormulaC23H18ClF4N3O3S
Molecular Weight527.93 g/mol
Exact Mass527.07
IUPAC Namecis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18ClF4N3O3S/c24-18-12-29-19(13-1-8-21(30-10-13)23(26,27)28)9-14(18)11-31-22(32)17-6-7-20(17)35(33,34)16-4-2-15(25)3-5-16/h1-5,8-10,12,17,20H,6-7,11H2,(H,31,32)/t17-,20+/m1/s1
InChIKeyHFOXGYXSDJIWDB-XLIONFOSSA-N
XLogP4.82
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.93
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (CID 134203414) is cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The InChIKey is HFOXGYXSDJIWDB-XLIONFOSSA-N. The full InChI is InChI=1S/C23H18ClF4N3O3S/c24-18-12-29-19(13-1-8-21(30-10-13)23(26,27)28)9-14(18)11-31-22(32)17-6-7-20(17)35(33,34)16-4-2-15(25)3-5-16/h1-5,8-10,12,17,20H,6-7,11H2,(H,31,32)/t17-,20+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide has a molecular weight of 527.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[[5-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 134203414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).