(2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine

C24H26F3N3O3S2 — CID 70103819

IUPAC(2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c2)s1
InChIInChI=1S/C24H26F3N3O3S2/c1-15-23(34-16(2)30-15)35(31,32)19-10-11-21(33-24(25,26)27)18(13-19)14-29-20-9-6-12-28-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20,22,28-29H,6,9,12,14H2,1-2H3/t20-,22+/m0/s1
InChIKeyNXPJOQZRASZMQH-RBBKRZOGSA-N
MW525.62 g/mol
LogP5.07
Rot. Bonds7

About (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine

(2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 70103819) has the molecular formula C24H26F3N3O3S2 and a molecular weight of 525.62 g/mol. Its IUPAC name is (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID70103819
Molecular FormulaC24H26F3N3O3S2
Molecular Weight525.62 g/mol
Exact Mass525.14
IUPAC Name(2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c2)s1
InChIInChI=1S/C24H26F3N3O3S2/c1-15-23(34-16(2)30-15)35(31,32)19-10-11-21(33-24(25,26)27)18(13-19)14-29-20-9-6-12-28-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20,22,28-29H,6,9,12,14H2,1-2H3/t20-,22+/m0/s1
InChIKeyNXPJOQZRASZMQH-RBBKRZOGSA-N
XLogP5.07
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 70103819) is (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is Cc1nc(C)c(S(=O)(=O)c2ccc(OC(F)(F)F)c(CN[C@H]3CCCN[C@@H]3c3ccccc3)c2)s1.
What is the InChIKey of (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is NXPJOQZRASZMQH-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H26F3N3O3S2/c1-15-23(34-16(2)30-15)35(31,32)19-10-11-21(33-24(25,26)27)18(13-19)14-29-20-9-6-12-28-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,20,22,28-29H,6,9,12,14H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 525.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 70103819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).