N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide

C22H17Cl2F6NOS — CID 118498612

IUPACN-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILESC[C@H](NC(=O)CC(F)(F)F)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H17Cl2F6NOS/c1-12(31-19(32)10-21(25,26)27)13-2-4-14(5-3-13)15-9-20(33-11-15,22(28,29)30)16-6-17(23)8-18(24)7-16/h2-8,11-12H,9-10H2,1H3,(H,31,32)/t12-,20?/m0/s1
InChIKeyCOGIUROPTCUJMP-SVZXGPMESA-N
MW528.35 g/mol
LogP8.06
Rot. Bonds5

About N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide

N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide (PubChem CID 118498612) has the molecular formula C22H17Cl2F6NOS and a molecular weight of 528.35 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
PubChem CID118498612
Molecular FormulaC22H17Cl2F6NOS
Molecular Weight528.35 g/mol
Exact Mass527.03
IUPAC NameN-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide
SMILESC[C@H](NC(=O)CC(F)(F)F)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H17Cl2F6NOS/c1-12(31-19(32)10-21(25,26)27)13-2-4-14(5-3-13)15-9-20(33-11-15,22(28,29)30)16-6-17(23)8-18(24)7-16/h2-8,11-12H,9-10H2,1H3,(H,31,32)/t12-,20?/m0/s1
InChIKeyCOGIUROPTCUJMP-SVZXGPMESA-N
XLogP8.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
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CID 4086398
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 5057437
N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
CID 134221924
4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-fluoro-N-(thietan-3-yl)benzamide
CID 134222203
N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134222221
3-[(3-chlorophenyl)methylsulfonyl]-N-[(4-ethylphenyl)methyl]propanamide
CID 4139317
3-{[(3-Chlorophenyl)methyl]sulfanyl}-N-[(4-fluorophenyl)methyl]propanamide
CID 4083154
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,4-dithiane-2-carboxamide
CID 72152294
N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
CID 71144711
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 73775811
(E)-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl)-2-fluoro-N-(thietan-3-yl)benzamide
CID 86675131

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide (CID 118498612) is N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide is C[C@H](NC(=O)CC(F)(F)F)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is COGIUROPTCUJMP-SVZXGPMESA-N. The full InChI is InChI=1S/C22H17Cl2F6NOS/c1-12(31-19(32)10-21(25,26)27)13-2-4-14(5-3-13)15-9-20(33-11-15,22(28,29)30)16-6-17(23)8-18(24)7-16/h2-8,11-12H,9-10H2,1H3,(H,31,32)/t12-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide?
N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 528.35 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 118498612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).