2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline

C23H27ClF4N4O2S — CID 152925339

IUPAC2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C23H27ClF4N4O2S/c24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32/h6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2/t15-,19-,21-/m0/s1
InChIKeyUJWZMEMGJIGCNL-ZRCAFCQKSA-N
MW535.01 g/mol
LogP5.24
Rot. Bonds6

About 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline

2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline (PubChem CID 152925339) has the molecular formula C23H27ClF4N4O2S and a molecular weight of 535.01 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline
PubChem CID152925339
Molecular FormulaC23H27ClF4N4O2S
Molecular Weight535.01 g/mol
Exact Mass534.15
IUPAC Name2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C23H27ClF4N4O2S/c24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32/h6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2/t15-,19-,21-/m0/s1
InChIKeyUJWZMEMGJIGCNL-ZRCAFCQKSA-N
XLogP5.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10457654, Example 181
CID 134429674
5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 118883423
US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US10457654, Example 242
CID 134438285
US11028075, Example 18
CID 139433564
US11028075, Example 6
CID 139433579
US11028075, Example 8
CID 139433612
US11028075, Example 45
CID 139433624
US11028075, Example 42
CID 139433625
US11028075, Example 24
CID 139433699
US11028075, Example 12
CID 139433715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline?
The IUPAC name of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline (CID 152925339) is 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline is O=S(=O)(Cc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline?
The InChIKey is UJWZMEMGJIGCNL-ZRCAFCQKSA-N. The full InChI is InChI=1S/C23H27ClF4N4O2S/c24-17-11-22(35(33,34)13-16-6-7-29-14-30-16)18(25)12-20(17)31-19-5-4-15(23(26,27)28)10-21(19)32-8-2-1-3-9-32/h6-7,11-12,14-15,19,21,31H,1-5,8-10,13H2/t15-,19-,21-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline?
2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline has a molecular weight of 535.01 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]-4-(pyrimidin-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 152925339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).