N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide

C16H20F4N2O2S — CID 155146214

IUPACN-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4N2O2S/c1-25(23,24)22(10-12-3-2-8-21-12)15(6-7-15)11-4-5-14(17)13(9-11)16(18,19)20/h4-5,9,12,21H,2-3,6-8,10H2,1H3/t12-/m0/s1
InChIKeySGDPENXXEGUKGW-LBPRGKRZSA-N
MW380.41 g/mol
LogP2.85
Rot. Bonds5

About N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide

N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 155146214) has the molecular formula C16H20F4N2O2S and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID155146214
Molecular FormulaC16H20F4N2O2S
Molecular Weight380.41 g/mol
Exact Mass380.12
IUPAC NameN-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4N2O2S/c1-25(23,24)22(10-12-3-2-8-21-12)15(6-7-15)11-4-5-14(17)13(9-11)16(18,19)20/h4-5,9,12,21H,2-3,6-8,10H2,1H3/t12-/m0/s1
InChIKeySGDPENXXEGUKGW-LBPRGKRZSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide (CID 155146214) is N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is SGDPENXXEGUKGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F4N2O2S/c1-25(23,24)22(10-12-3-2-8-21-12)15(6-7-15)11-4-5-14(17)13(9-11)16(18,19)20/h4-5,9,12,21H,2-3,6-8,10H2,1H3/t12-/m0/s1.
What are the key properties of N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 380.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155146214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).