N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine

C32H40Cl2F3NO3Si — CID 70149478

IUPACN-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine
SMILESCOC(O[Si](C)(C)C)([C@H](C)Oc1ccc(CCCN(C)C(C)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C32H40Cl2F3NO3Si/c1-23(31(39-4,32(35,36)37)41-42(5,6)7)40-29-20-10-24(11-21-29)9-8-22-38(3)30(2,25-12-16-27(33)17-13-25)26-14-18-28(34)19-15-26/h10-21,23H,8-9,22H2,1-7H3/t23-,31?/m0/s1
InChIKeyLBGCPRUKQQQYRF-YNBNEFOKSA-N
MW642.66 g/mol
LogP9.35
Rot. Bonds13

About N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine

N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine (PubChem CID 70149478) has the molecular formula C32H40Cl2F3NO3Si and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine
PubChem CID70149478
Molecular FormulaC32H40Cl2F3NO3Si
Molecular Weight642.66 g/mol
Exact Mass641.21
IUPAC NameN-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine
SMILESCOC(O[Si](C)(C)C)([C@H](C)Oc1ccc(CCCN(C)C(C)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C32H40Cl2F3NO3Si/c1-23(31(39-4,32(35,36)37)41-42(5,6)7)40-29-20-10-24(11-21-29)9-8-22-38(3)30(2,25-12-16-27(33)17-13-25)26-14-18-28(34)19-15-26/h10-21,23H,8-9,22H2,1-7H3/t23-,31?/m0/s1
InChIKeyLBGCPRUKQQQYRF-YNBNEFOKSA-N
XLogP9.35
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenol
CID 22345532
tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate
CID 159863871
tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate
CID 157141901
3-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 70586512
4-chloro-N-[3-(4-methoxyphenyl)propyl]aniline
CID 69045313
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbutan-1-amine
CID 70587646
N,N-dimethyl-3-(4-trimethylsilyloxyphenyl)propan-1-amine
CID 170865655
3-[4-(4-chlorophenyl)phenyl]-N,N-dimethylpropan-1-amine
CID 10757306
4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one
CID 70122792
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
CID 20820635
2-(4-chlorophenyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 50874755

Frequently Asked Questions

What is the IUPAC name of N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine?
The IUPAC name of N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine (CID 70149478) is N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine.
What is the SMILES notation for N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine?
The canonical SMILES for N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine is COC(O[Si](C)(C)C)([C@H](C)Oc1ccc(CCCN(C)C(C)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine?
The InChIKey is LBGCPRUKQQQYRF-YNBNEFOKSA-N. The full InChI is InChI=1S/C32H40Cl2F3NO3Si/c1-23(31(39-4,32(35,36)37)41-42(5,6)7)40-29-20-10-24(11-21-29)9-8-22-38(3)30(2,25-12-16-27(33)17-13-25)26-14-18-28(34)19-15-26/h10-21,23H,8-9,22H2,1-7H3/t23-,31?/m0/s1.
What are the key properties of N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine?
N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine has a molecular weight of 642.66 g/mol, XLogP of 9.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-bis(4-chlorophenyl)ethyl]-N-methyl-3-[4-[(2S)-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-yl]oxyphenyl]propan-1-amine is sourced from PubChem (CID 70149478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).