N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide

C15H22F6N2O — CID 100910006

IUPACN-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1CC[C@@H](NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)[C@@H](C)C1
InChIInChI=1S/C15H22F6N2O/c1-9-3-4-11(10(2)7-9)22-12(24)23-6-5-13(8-23,14(16,17)18)15(19,20)21/h9-11H,3-8H2,1-2H3,(H,22,24)/t9-,10+,11-/m1/s1
InChIKeyMLUVAEQONSAYPO-OUAUKWLOSA-N
MW360.34 g/mol
LogP4.34
Rot. Bonds1

About N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide

N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 100910006) has the molecular formula C15H22F6N2O and a molecular weight of 360.34 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID100910006
Molecular FormulaC15H22F6N2O
Molecular Weight360.34 g/mol
Exact Mass360.16
IUPAC NameN-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1CC[C@@H](NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)[C@@H](C)C1
InChIInChI=1S/C15H22F6N2O/c1-9-3-4-11(10(2)7-9)22-12(24)23-6-5-13(8-23,14(16,17)18)15(19,20)21/h9-11H,3-8H2,1-2H3,(H,22,24)/t9-,10+,11-/m1/s1
InChIKeyMLUVAEQONSAYPO-OUAUKWLOSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide (CID 100910006) is N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide is C[C@@H]1CC[C@@H](NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)[C@@H](C)C1.
What is the InChIKey of N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is MLUVAEQONSAYPO-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H22F6N2O/c1-9-3-4-11(10(2)7-9)22-12(24)23-6-5-13(8-23,14(16,17)18)15(19,20)21/h9-11H,3-8H2,1-2H3,(H,22,24)/t9-,10+,11-/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 360.34 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 100910006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).