1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide

C28H40F4N4O2 — CID 130195636

IUPAC1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)C1
InChIInChI=1S/C28H40F4N4O2/c1-26(2,3)36-15-11-27(29,18-36)25(38)34-12-8-19(9-13-34)22-7-6-21(28(30,31)32)16-23(22)35-14-10-20(17-35)24(37)33(4)5/h6-7,16,19-20H,8-15,17-18H2,1-5H3/t20?,27-/m1/s1
InChIKeyGONQKRZTQJIYCX-MQBBKVSDSA-N
MW540.65 g/mol
LogP4.54
Rot. Bonds4

About 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide

1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 130195636) has the molecular formula C28H40F4N4O2 and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID130195636
Molecular FormulaC28H40F4N4O2
Molecular Weight540.65 g/mol
Exact Mass540.31
IUPAC Name1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)C1
InChIInChI=1S/C28H40F4N4O2/c1-26(2,3)36-15-11-27(29,18-36)25(38)34-12-8-19(9-13-34)22-7-6-21(28(30,31)32)16-23(22)35-14-10-20(17-35)24(37)33(4)5/h6-7,16,19-20H,8-15,17-18H2,1-5H3/t20?,27-/m1/s1
InChIKeyGONQKRZTQJIYCX-MQBBKVSDSA-N
XLogP4.54
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 130195636) is 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide is CN(C)C(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@]3(F)CCN(C(C)(C)C)C3)CC2)C1.
What is the InChIKey of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is GONQKRZTQJIYCX-MQBBKVSDSA-N. The full InChI is InChI=1S/C28H40F4N4O2/c1-26(2,3)36-15-11-27(29,18-36)25(38)34-12-8-19(9-13-34)22-7-6-21(28(30,31)32)16-23(22)35-14-10-20(17-35)24(37)33(4)5/h6-7,16,19-20H,8-15,17-18H2,1-5H3/t20?,27-/m1/s1.
What are the key properties of 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 540.65 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3R)-1-tert-butyl-3-fluoropyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 130195636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).