N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide

C14H20F3N3O2S — CID 70711558

IUPACN-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C14H20F3N3O2S/c1-9(2)11-7-20(8-12(11)19-23(3,21)22)13-5-4-10(6-18-13)14(15,16)17/h4-6,9,11-12,19H,7-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMGABQIPCQUDWSX-NWDGAFQWSA-N
MW351.39 g/mol
LogP2.11
Rot. Bonds4

About N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 70711558) has the molecular formula C14H20F3N3O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID70711558
Molecular FormulaC14H20F3N3O2S
Molecular Weight351.39 g/mol
Exact Mass351.12
IUPAC NameN-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C14H20F3N3O2S/c1-9(2)11-7-20(8-12(11)19-23(3,21)22)13-5-4-10(6-18-13)14(15,16)17/h4-6,9,11-12,19H,7-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMGABQIPCQUDWSX-NWDGAFQWSA-N
XLogP2.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide (CID 70711558) is N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide is CC(C)[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MGABQIPCQUDWSX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20F3N3O2S/c1-9(2)11-7-20(8-12(11)19-23(3,21)22)13-5-4-10(6-18-13)14(15,16)17/h4-6,9,11-12,19H,7-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 351.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70711558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).