(1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide

C23H18F5N3OS — CID 145446236

IUPAC(1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCC1Sc1ccc(F)cc1
InChIInChI=1S/C23H18F5N3OS/c24-15-2-4-16(5-3-15)33-20-8-6-17(20)21(32)29-10-13-1-7-19(25)18(9-13)14-11-30-22(31-12-14)23(26,27)28/h1-5,7,9,11-12,17,20H,6,8,10H2,(H,29,32)/t17-,20?/m1/s1
InChIKeyHHAVGCXNQRLNQN-DIAVIDTQSA-N
MW479.47 g/mol
LogP5.63
Rot. Bonds6

About (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide

(1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 145446236) has the molecular formula C23H18F5N3OS and a molecular weight of 479.47 g/mol. Its IUPAC name is (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide
PubChem CID145446236
Molecular FormulaC23H18F5N3OS
Molecular Weight479.47 g/mol
Exact Mass479.11
IUPAC Name(1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCC1Sc1ccc(F)cc1
InChIInChI=1S/C23H18F5N3OS/c24-15-2-4-16(5-3-15)33-20-8-6-17(20)21(32)29-10-13-1-7-19(25)18(9-13)14-11-30-22(31-12-14)23(26,27)28/h1-5,7,9,11-12,17,20H,6,8,10H2,(H,29,32)/t17-,20?/m1/s1
InChIKeyHHAVGCXNQRLNQN-DIAVIDTQSA-N
XLogP5.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122490217
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977365
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(1S,3S,5R,6S)-2-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137409431
(5R)-3-(2,5-difluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807157
3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123740156
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514864
4-cyano-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122514897
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
3-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2,3-difluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;methane
CID 157371528

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide (CID 145446236) is (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide is O=C(NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCC1Sc1ccc(F)cc1.
What is the InChIKey of (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
The InChIKey is HHAVGCXNQRLNQN-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H18F5N3OS/c24-15-2-4-16(5-3-15)33-20-8-6-17(20)21(32)29-10-13-1-7-19(25)18(9-13)14-11-30-22(31-12-14)23(26,27)28/h1-5,7,9,11-12,17,20H,6,8,10H2,(H,29,32)/t17-,20?/m1/s1.
What are the key properties of (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide?
(1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 479.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-fluorophenyl)sulfanyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 145446236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).