tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate

C21H25Cl2FN2O4S — CID 123895337

IUPACtert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cs1
InChIInChI=1S/C21H25Cl2FN2O4S/c1-21(2,3)30-20(29)25-10-15-8-14(11-31-15)12-4-6-13(7-5-12)17(27)16(9-24)26-19(28)18(22)23/h4-8,11,16-18,27H,9-10H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyUNYVTWZBTFMSJU-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.73
Rot. Bonds8

About tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate

tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate (PubChem CID 123895337) has the molecular formula C21H25Cl2FN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate
PubChem CID123895337
Molecular FormulaC21H25Cl2FN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.09
IUPAC Nametert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cs1
InChIInChI=1S/C21H25Cl2FN2O4S/c1-21(2,3)30-20(29)25-10-15-8-14(11-31-15)12-4-6-13(7-5-12)17(27)16(9-24)26-19(28)18(22)23/h4-8,11,16-18,27H,9-10H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyUNYVTWZBTFMSJU-UHFFFAOYSA-N
XLogP4.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide
CID 159809543
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 58631088
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[3-(methanesulfonamidomethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 123871415
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-2-ylphenyl)propan-2-yl]acetamide
CID 58631087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate (CID 123895337) is tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cs1.
What is the InChIKey of tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate?
The InChIKey is UNYVTWZBTFMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2FN2O4S/c1-21(2,3)30-20(29)25-10-15-8-14(11-31-15)12-4-6-13(7-5-12)17(27)16(9-24)26-19(28)18(22)23/h4-8,11,16-18,27H,9-10H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate has a molecular weight of 491.41 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 123895337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).