[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol

C24H23F4N3O — CID 152812528

IUPAC[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
SMILESOCc1ccc(CCc2ncnc(N3CCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C24H23F4N3O/c25-22-20(12-7-16-3-5-17(14-32)6-4-16)29-15-30-23(22)31-13-1-2-21(31)18-8-10-19(11-9-18)24(26,27)28/h3-6,8-11,15,21,32H,1-2,7,12-14H2/t21-/m1/s1
InChIKeySRQCAPZFKUYSMN-OAQYLSRUSA-N
MW445.46 g/mol
LogP5.25
Rot. Bonds6

About [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol

[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol (PubChem CID 152812528) has the molecular formula C24H23F4N3O and a molecular weight of 445.46 g/mol. Its IUPAC name is [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
PubChem CID152812528
Molecular FormulaC24H23F4N3O
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC Name[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
SMILESOCc1ccc(CCc2ncnc(N3CCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C24H23F4N3O/c25-22-20(12-7-16-3-5-17(14-32)6-4-16)29-15-30-23(22)31-13-1-2-21(31)18-8-10-19(11-9-18)24(26,27)28/h3-6,8-11,15,21,32H,1-2,7,12-14H2/t21-/m1/s1
InChIKeySRQCAPZFKUYSMN-OAQYLSRUSA-N
XLogP5.25
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]-1H-pyridin-2-one
CID 148717756
5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 159844312
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine
CID 160656842
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine
CID 157277590
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
CID 166776115
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)
CID 158400410
N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 161385705
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?
The IUPAC name of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol (CID 152812528) is [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?
The canonical SMILES for [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol is OCc1ccc(CCc2ncnc(N3CCC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)cc1.
What is the InChIKey of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?
The InChIKey is SRQCAPZFKUYSMN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F4N3O/c25-22-20(12-7-16-3-5-17(14-32)6-4-16)29-15-30-23(22)31-13-1-2-21(31)18-8-10-19(11-9-18)24(26,27)28/h3-6,8-11,15,21,32H,1-2,7,12-14H2/t21-/m1/s1.
What are the key properties of [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol?
[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol has a molecular weight of 445.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol is sourced from PubChem (CID 152812528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).