(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide

C26H26F4N2OS — CID 134300329

IUPAC(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)N(C)Sc1ccc(F)cc1
InChIInChI=1S/C26H26F4N2OS/c1-17(2)24(32(3)34-23-13-11-22(27)12-14-23)25(33)31-16-18-5-4-6-20(15-18)19-7-9-21(10-8-19)26(28,29)30/h4-15,17,24H,16H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyIZUIDDMZHUHOMC-DEOSSOPVSA-N
MW490.57 g/mol
LogP6.79
Rot. Bonds8

About (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide

(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide (PubChem CID 134300329) has the molecular formula C26H26F4N2OS and a molecular weight of 490.57 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
PubChem CID134300329
Molecular FormulaC26H26F4N2OS
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)N(C)Sc1ccc(F)cc1
InChIInChI=1S/C26H26F4N2OS/c1-17(2)24(32(3)34-23-13-11-22(27)12-14-23)25(33)31-16-18-5-4-6-20(15-18)19-7-9-21(10-8-19)26(28,29)30/h4-15,17,24H,16H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyIZUIDDMZHUHOMC-DEOSSOPVSA-N
XLogP6.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-fluorophenyl)sulfonylmethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222646
2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]acetamide
CID 134300350
2-[(4-fluorophenyl)sulfonylamino]-3-methoxy-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222699
2-[(4-fluorophenyl)sulfanyl-methylamino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 134300357
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 174775094
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66832445
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 78321490
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 134803176
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide (CID 134300329) is (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide is CC(C)[C@@H](C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)N(C)Sc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
The InChIKey is IZUIDDMZHUHOMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F4N2OS/c1-17(2)24(32(3)34-23-13-11-22(27)12-14-23)25(33)31-16-18-5-4-6-20(15-18)19-7-9-21(10-8-19)26(28,29)30/h4-15,17,24H,16H2,1-3H3,(H,31,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide?
(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide has a molecular weight of 490.57 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 134300329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).