(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H22F4N4O3S — CID 118019717

IUPAC(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F4N4O3S/c26-18-6-9-21(10-7-18)37(35,36)33-20-8-3-16(11-20)23(33)24(34)30-13-19-12-22(32-14-31-19)15-1-4-17(5-2-15)25(27,28)29/h1-2,4-7,9-10,12,14,16,20,23H,3,8,11,13H2,(H,30,34)/t16-,20+,23-/m0/s1
InChIKeyQNSDSXCPSVTCKK-YBVWCTEOSA-N
MW534.54 g/mol
LogP4.16
Rot. Bonds6

About (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118019717) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118019717
Molecular FormulaC25H22F4N4O3S
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Name(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F4N4O3S/c26-18-6-9-21(10-7-18)37(35,36)33-20-8-3-16(11-20)23(33)24(34)30-13-19-12-22(32-14-31-19)15-1-4-17(5-2-15)25(27,28)29/h1-2,4-7,9-10,12,14,16,20,23H,3,8,11,13H2,(H,30,34)/t16-,20+,23-/m0/s1
InChIKeyQNSDSXCPSVTCKK-YBVWCTEOSA-N
XLogP4.16
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118019717) is (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QNSDSXCPSVTCKK-YBVWCTEOSA-N. The full InChI is InChI=1S/C25H22F4N4O3S/c26-18-6-9-21(10-7-18)37(35,36)33-20-8-3-16(11-20)23(33)24(34)30-13-19-12-22(32-14-31-19)15-1-4-17(5-2-15)25(27,28)29/h1-2,4-7,9-10,12,14,16,20,23H,3,8,11,13H2,(H,30,34)/t16-,20+,23-/m0/s1.
What are the key properties of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118019717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).