N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide

C22H26F3N3O2S — CID 129190998

IUPACN-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C22H26F3N3O2S/c1-31(29,30)28-18-8-6-17(7-9-18)27-21-12-19(21)15-5-10-20(26-13-15)14-3-2-4-16(11-14)22(23,24)25/h2-5,10-11,13,17-19,21,27-28H,6-9,12H2,1H3/t17?,18?,19-,21+/m1/s1
InChIKeyNEICWJGGTLAHSI-BRAJZSMUSA-N
MW453.53 g/mol
LogP4.07
Rot. Bonds6

About N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide

N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide (PubChem CID 129190998) has the molecular formula C22H26F3N3O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide
PubChem CID129190998
Molecular FormulaC22H26F3N3O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC NameN-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C22H26F3N3O2S/c1-31(29,30)28-18-8-6-17(7-9-18)27-21-12-19(21)15-5-10-20(26-13-15)14-3-2-4-16(11-14)22(23,24)25/h2-5,10-11,13,17-19,21,27-28H,6-9,12H2,1H3/t17?,18?,19-,21+/m1/s1
InChIKeyNEICWJGGTLAHSI-BRAJZSMUSA-N
XLogP4.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide (CID 129190998) is N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is NEICWJGGTLAHSI-BRAJZSMUSA-N. The full InChI is InChI=1S/C22H26F3N3O2S/c1-31(29,30)28-18-8-6-17(7-9-18)27-21-12-19(21)15-5-10-20(26-13-15)14-3-2-4-16(11-14)22(23,24)25/h2-5,10-11,13,17-19,21,27-28H,6-9,12H2,1H3/t17?,18?,19-,21+/m1/s1.
What are the key properties of N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 453.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 129190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).