[(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

C34H43F3N2O4 — CID 70903512

IUPAC[(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1)C1OC(c2ccccc2)O1
InChIInChI=1S/C34H43F3N2O4/c1-22(2)33(32(40)39-20-26-18-27(34(35,36)37)9-10-29(26)41-21-39)14-11-28(19-33)38-15-12-24(13-16-38)17-23(3)30-42-31(43-30)25-7-5-4-6-8-25/h4-10,18,22-24,28,30-31H,11-17,19-21H2,1-3H3/t23?,28-,30?,31?,33+/m1/s1
InChIKeyLOYTVDSPKVMCFO-UVXVNFPRSA-N
MW600.72 g/mol
LogP7.39
Rot. Bonds7

About [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

[(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (PubChem CID 70903512) has the molecular formula C34H43F3N2O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
PubChem CID70903512
Molecular FormulaC34H43F3N2O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name[(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1)C1OC(c2ccccc2)O1
InChIInChI=1S/C34H43F3N2O4/c1-22(2)33(32(40)39-20-26-18-27(34(35,36)37)9-10-29(26)41-21-39)14-11-28(19-33)38-15-12-24(13-16-38)17-23(3)30-42-31(43-30)25-7-5-4-6-8-25/h4-10,18,22-24,28,30-31H,11-17,19-21H2,1-3H3/t23?,28-,30?,31?,33+/m1/s1
InChIKeyLOYTVDSPKVMCFO-UVXVNFPRSA-N
XLogP7.39
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone with MolForge

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Related Compounds

[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 11752232
(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid
CID 11465811
[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 58617189
5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 11225928
5-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 153120466
3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid
CID 58617150
2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
CID 24985012
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione
CID 130413566
[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 59703249
methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate
CID 24985009
[(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703243

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The IUPAC name of [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (CID 70903512) is [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is CC(CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1)C1OC(c2ccccc2)O1.
What is the InChIKey of [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The InChIKey is LOYTVDSPKVMCFO-UVXVNFPRSA-N. The full InChI is InChI=1S/C34H43F3N2O4/c1-22(2)33(32(40)39-20-26-18-27(34(35,36)37)9-10-29(26)41-21-39)14-11-28(19-33)38-15-12-24(13-16-38)17-23(3)30-42-31(43-30)25-7-5-4-6-8-25/h4-10,18,22-24,28,30-31H,11-17,19-21H2,1-3H3/t23?,28-,30?,31?,33+/m1/s1.
What are the key properties of [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
[(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone has a molecular weight of 600.72 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[4-[2-(4-phenyl-1,3-dioxetan-2-yl)propyl]piperidin-1-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is sourced from PubChem (CID 70903512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).