N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C27H30F3N3O4S — CID 76795208

IUPACN-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(OCc1ccccc1)C(C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H30F3N3O4S/c1-18(36-17-20-8-4-3-5-9-20)19(2)37-25-24(27(28,29)30)16-31-26(33-25)32-21-12-14-23(15-13-21)38(34,35)22-10-6-7-11-22/h3-5,8-9,12-16,18-19,22H,6-7,10-11,17H2,1-2H3,(H,31,32,33)
InChIKeyDOVYMNJWNFXERJ-UHFFFAOYSA-N
MW549.62 g/mol
LogP6.33
Rot. Bonds10

About N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 76795208) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID76795208
Molecular FormulaC27H30F3N3O4S
Molecular Weight549.62 g/mol
Exact Mass549.19
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(OCc1ccccc1)C(C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H30F3N3O4S/c1-18(36-17-20-8-4-3-5-9-20)19(2)37-25-24(27(28,29)30)16-31-26(33-25)32-21-12-14-23(15-13-21)38(34,35)22-10-6-7-11-22/h3-5,8-9,12-16,18-19,22H,6-7,10-11,17H2,1-2H3,(H,31,32,33)
InChIKeyDOVYMNJWNFXERJ-UHFFFAOYSA-N
XLogP6.33
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 76795197
3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
CID 75114292
3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 75114219
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
N-[4-[(2R,3R)-3-hydroxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]-N-phenylcyclopentanesulfonamide
CID 67295669
4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 169222819
4-[[4-(5,5-difluoro-2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300346

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 76795208) is N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is CC(OCc1ccccc1)C(C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DOVYMNJWNFXERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4S/c1-18(36-17-20-8-4-3-5-9-20)19(2)37-25-24(27(28,29)30)16-31-26(33-25)32-21-12-14-23(15-13-21)38(34,35)22-10-6-7-11-22/h3-5,8-9,12-16,18-19,22H,6-7,10-11,17H2,1-2H3,(H,31,32,33).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 549.62 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 76795208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).