1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide

C23H30F3N3O3S — CID 54231635

IUPAC1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide
SMILESCC(C)Oc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
InChIInChI=1S/C23H30F3N3O3S/c1-16(2)32-21-12-11-19(29(3)33(30,31)23(24,25)26)14-18(21)15-28-20-10-7-13-27-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22,27-28H,7,10,13,15H2,1-3H3/t20-,22-/m1/s1
InChIKeyQJROUAZWKYNDQZ-IFMALSPDSA-N
MW485.57 g/mol
LogP4.34
Rot. Bonds8

About 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide

1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide (PubChem CID 54231635) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide
PubChem CID54231635
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC Name1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide
SMILESCC(C)Oc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
InChIInChI=1S/C23H30F3N3O3S/c1-16(2)32-21-12-11-19(29(3)33(30,31)23(24,25)26)14-18(21)15-28-20-10-7-13-27-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22,27-28H,7,10,13,15H2,1-3H3/t20-,22-/m1/s1
InChIKeyQJROUAZWKYNDQZ-IFMALSPDSA-N
XLogP4.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2,4-trimethyl-N-[3-[[[(2S)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]-1,3-thiazole-5-sulfonamide
CID 57202092
(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
N-[[2-(difluoromethoxy)-5-(dimethylamino)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 54235445
N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 22882826
N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 19696613
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 19696705
N-[4-cyclopentyloxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 67780515
N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
CID 70195613
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide
CID 19696646
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791
(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10454013

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide (CID 54231635) is 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide is CC(C)Oc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide?
The InChIKey is QJROUAZWKYNDQZ-IFMALSPDSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c1-16(2)32-21-12-11-19(29(3)33(30,31)23(24,25)26)14-18(21)15-28-20-10-7-13-27-22(20)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,20,22,27-28H,7,10,13,15H2,1-3H3/t20-,22-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide?
1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide has a molecular weight of 485.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide is sourced from PubChem (CID 54231635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).