2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H25F6NO — CID 134506950

IUPAC2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@]1(c2ccccc2)CN(CC2CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H25F6NO/c1-21(18-5-3-2-4-6-18)15-31(13-16-7-8-16)14-20(21)17-9-11-19(12-10-17)22(32,23(25,26)27)24(28,29)30/h2-6,9-12,16,20,32H,7-8,13-15H2,1H3/t20-,21+/m0/s1
InChIKeyOBWJOIZOWSANIF-LEWJYISDSA-N
MW457.46 g/mol
LogP5.77
Rot. Bonds5

About 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 134506950) has the molecular formula C24H25F6NO and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID134506950
Molecular FormulaC24H25F6NO
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@]1(c2ccccc2)CN(CC2CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H25F6NO/c1-21(18-5-3-2-4-6-18)15-31(13-16-7-8-16)14-20(21)17-9-11-19(12-10-17)22(32,23(25,26)27)24(28,29)30/h2-6,9-12,16,20,32H,7-8,13-15H2,1H3/t20-,21+/m0/s1
InChIKeyOBWJOIZOWSANIF-LEWJYISDSA-N
XLogP5.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 134506950) is 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@]1(c2ccccc2)CN(CC2CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is OBWJOIZOWSANIF-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25F6NO/c1-21(18-5-3-2-4-6-18)15-31(13-16-7-8-16)14-20(21)17-9-11-19(12-10-17)22(32,23(25,26)27)24(28,29)30/h2-6,9-12,16,20,32H,7-8,13-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 457.46 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4S)-1-(cyclopropylmethyl)-4-methyl-4-phenylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 134506950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).