benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate

C34H43F3N2O4 — CID 11180949

IUPACbenzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate
SMILESCC(CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H43F3N2O4/c1-23(2)33(32(41)39-20-27-18-28(34(35,36)37)9-10-30(27)43-22-39)14-11-29(19-33)38-15-12-25(13-16-38)17-24(3)31(40)42-21-26-7-5-4-6-8-26/h4-10,18,23-25,29H,11-17,19-22H2,1-3H3/t24?,29-,33+/m1/s1
InChIKeyMJPIAUHTCDKUHS-DARNPOOISA-N
MW600.72 g/mol
LogP7.06
Rot. Bonds8

About benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate

benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate (PubChem CID 11180949) has the molecular formula C34H43F3N2O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate
PubChem CID11180949
Molecular FormulaC34H43F3N2O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Namebenzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate
SMILESCC(CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H43F3N2O4/c1-23(2)33(32(41)39-20-27-18-28(34(35,36)37)9-10-30(27)43-22-39)14-11-29(19-33)38-15-12-25(13-16-38)17-24(3)31(40)42-21-26-7-5-4-6-8-26/h4-10,18,23-25,29H,11-17,19-22H2,1-3H3/t24?,29-,33+/m1/s1
InChIKeyMJPIAUHTCDKUHS-DARNPOOISA-N
XLogP7.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate?
The IUPAC name of benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate (CID 11180949) is benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate?
The canonical SMILES for benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate is CC(CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate?
The InChIKey is MJPIAUHTCDKUHS-DARNPOOISA-N. The full InChI is InChI=1S/C34H43F3N2O4/c1-23(2)33(32(41)39-20-27-18-28(34(35,36)37)9-10-30(27)43-22-39)14-11-29(19-33)38-15-12-25(13-16-38)17-24(3)31(40)42-21-26-7-5-4-6-8-26/h4-10,18,23-25,29H,11-17,19-22H2,1-3H3/t24?,29-,33+/m1/s1.
What are the key properties of benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate?
benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate has a molecular weight of 600.72 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 11180949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).