1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one

C31H40F2N2O2 — CID 58660106

IUPAC1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one
SMILESCCC(=O)c1cc(C)c(C)cc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H40F2N2O2/c1-7-29(36)25-15-20(3)19(2)14-24(25)21-10-12-34(13-11-21)30(37)27-18-35(31(4,5)6)17-26(27)23-9-8-22(32)16-28(23)33/h8-9,14-16,21,26-27H,7,10-13,17-18H2,1-6H3/t26-,27+/m0/s1
InChIKeyCPGGTTKCSOVQEW-RRPNLBNLSA-N
MW510.67 g/mol
LogP6.39
Rot. Bonds5

About 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one

1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one (PubChem CID 58660106) has the molecular formula C31H40F2N2O2 and a molecular weight of 510.67 g/mol. Its IUPAC name is 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one
PubChem CID58660106
Molecular FormulaC31H40F2N2O2
Molecular Weight510.67 g/mol
Exact Mass510.31
IUPAC Name1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one
SMILESCCC(=O)c1cc(C)c(C)cc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H40F2N2O2/c1-7-29(36)25-15-20(3)19(2)14-24(25)21-10-12-34(13-11-21)30(37)27-18-35(31(4,5)6)17-26(27)23-9-8-22(32)16-28(23)33/h8-9,14-16,21,26-27H,7,10-13,17-18H2,1-6H3/t26-,27+/m0/s1
InChIKeyCPGGTTKCSOVQEW-RRPNLBNLSA-N
XLogP6.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one?
The IUPAC name of 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one (CID 58660106) is 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one.
What is the SMILES notation for 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one?
The canonical SMILES for 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one is CCC(=O)c1cc(C)c(C)cc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one?
The InChIKey is CPGGTTKCSOVQEW-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H40F2N2O2/c1-7-29(36)25-15-20(3)19(2)14-24(25)21-10-12-34(13-11-21)30(37)27-18-35(31(4,5)6)17-26(27)23-9-8-22(32)16-28(23)33/h8-9,14-16,21,26-27H,7,10-13,17-18H2,1-6H3/t26-,27+/m0/s1.
What are the key properties of 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one?
1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one has a molecular weight of 510.67 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4,5-dimethylphenyl]propan-1-one is sourced from PubChem (CID 58660106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).