N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide

C21H27ClF3NO3 — CID 147785989

IUPACN-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide
SMILESCC(C)(C)c1ccc(CC(=O)[C@H](NC(=O)CC(F)(F)F)C2CCOCC2)cc1Cl
InChIInChI=1S/C21H27ClF3NO3/c1-20(2,3)15-5-4-13(10-16(15)22)11-17(27)19(14-6-8-29-9-7-14)26-18(28)12-21(23,24)25/h4-5,10,14,19H,6-9,11-12H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyHIRUGNVKFUBRSU-LJQANCHMSA-N
MW433.90 g/mol
LogP4.61
Rot. Bonds6

About N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide

N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide (PubChem CID 147785989) has the molecular formula C21H27ClF3NO3 and a molecular weight of 433.90 g/mol. Its IUPAC name is N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide
PubChem CID147785989
Molecular FormulaC21H27ClF3NO3
Molecular Weight433.90 g/mol
Exact Mass433.16
IUPAC NameN-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide
SMILESCC(C)(C)c1ccc(CC(=O)[C@H](NC(=O)CC(F)(F)F)C2CCOCC2)cc1Cl
InChIInChI=1S/C21H27ClF3NO3/c1-20(2,3)15-5-4-13(10-16(15)22)11-17(27)19(14-6-8-29-9-7-14)26-18(28)12-21(23,24)25/h4-5,10,14,19H,6-9,11-12H2,1-3H3,(H,26,28)/t19-/m1/s1
InChIKeyHIRUGNVKFUBRSU-LJQANCHMSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
CID 157118808
(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 159498416
N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide
CID 159106183
(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 166725170
2-cyclopropyl-2-[[2-(3,4-dichlorophenyl)acetyl]amino]acetic acid
CID 62697078
N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 159545861
2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
CID 166253483
2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-2-(oxan-4-yl)acetic acid
CID 138034429
N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 159160294
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
tert-butyl N-[2-(5-ethyl-2-hydroxyanilino)-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 119040474
2-(4-aminophenyl)-N-[1-(oxan-4-yl)ethyl]acetamide;hydrochloride
CID 119801734

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide (CID 147785989) is N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide is CC(C)(C)c1ccc(CC(=O)[C@H](NC(=O)CC(F)(F)F)C2CCOCC2)cc1Cl.
What is the InChIKey of N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide?
The InChIKey is HIRUGNVKFUBRSU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27ClF3NO3/c1-20(2,3)15-5-4-13(10-16(15)22)11-17(27)19(14-6-8-29-9-7-14)26-18(28)12-21(23,24)25/h4-5,10,14,19H,6-9,11-12H2,1-3H3,(H,26,28)/t19-/m1/s1.
What are the key properties of N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide?
N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide has a molecular weight of 433.90 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 147785989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).