N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C28H22F6N4O4S — CID 86687370

IUPACN-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1
InChIInChI=1S/C26H21F3N4O2S.C2HF3O2/c27-26(28,29)19-4-6-23(24(15-19)17-8-11-30-12-9-17)22-3-1-2-18-14-20(5-7-21(18)22)36(34,35)33-25-10-13-31-16-32-25;3-2(4,5)1(6)7/h1-8,10,13-16,30H,9,11-12H2,(H,31,32,33);(H,6,7)
InChIKeyUJWAFFZIJTWICB-UHFFFAOYSA-N
MW624.56 g/mol
LogP6.13
Rot. Bonds5

About N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 86687370) has the molecular formula C28H22F6N4O4S and a molecular weight of 624.56 g/mol. Its IUPAC name is N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID86687370
Molecular FormulaC28H22F6N4O4S
Molecular Weight624.56 g/mol
Exact Mass624.13
IUPAC NameN-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1
InChIInChI=1S/C26H21F3N4O2S.C2HF3O2/c27-26(28,29)19-4-6-23(24(15-19)17-8-11-30-12-9-17)22-3-1-2-18-14-20(5-7-21(18)22)36(34,35)33-25-10-13-31-16-32-25;3-2(4,5)1(6)7/h1-8,10,13-16,30H,9,11-12H2,(H,31,32,33);(H,6,7)
InChIKeyUJWAFFZIJTWICB-UHFFFAOYSA-N
XLogP6.13
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-methylimidazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
CID 71586705
5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline
CID 118124274
5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene;N-pyrazin-2-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 158077306
4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711554
4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687515
(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 155125595
5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate
CID 152781705
8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-1,7-naphthyridine-3-sulfonamide
CID 86687550
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid
CID 86687364
5-(1,2,3,6-tetrahydropyridin-4-yl)isoquinoline
CID 62813158

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 86687370) is N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1.
What is the InChIKey of N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UJWAFFZIJTWICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2S.C2HF3O2/c27-26(28,29)19-4-6-23(24(15-19)17-8-11-30-12-9-17)22-3-1-2-18-14-20(5-7-21(18)22)36(34,35)33-25-10-13-31-16-32-25;3-2(4,5)1(6)7/h1-8,10,13-16,30H,9,11-12H2,(H,31,32,33);(H,6,7).
What are the key properties of N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.56 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86687370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).