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

C27H37F3N2O4 — CID 11156486

IUPACmethyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate
SMILESCOC(=O)C1CCCCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C27H37F3N2O4/c1-18(2)26(11-9-22(15-26)31-12-5-4-6-19(10-13-31)24(33)35-3)25(34)32-16-20-14-21(27(28,29)30)7-8-23(20)36-17-32/h7-8,14,18-19,22H,4-6,9-13,15-17H2,1-3H3/t19?,22-,26+/m1/s1
InChIKeyYOEUJYFIAMVXJZ-UFOCVFLISA-N
MW510.60 g/mol
LogP5.24
Rot. Bonds4

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

methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate (PubChem CID 11156486) has the molecular formula C27H37F3N2O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate
PubChem CID11156486
Molecular FormulaC27H37F3N2O4
Molecular Weight510.60 g/mol
Exact Mass510.27
IUPAC Namemethyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate
SMILESCOC(=O)C1CCCCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C27H37F3N2O4/c1-18(2)26(11-9-22(15-26)31-12-5-4-6-19(10-13-31)24(33)35-3)25(34)32-16-20-14-21(27(28,29)30)7-8-23(20)36-17-32/h7-8,14,18-19,22H,4-6,9-13,15-17H2,1-3H3/t19?,22-,26+/m1/s1
InChIKeyYOEUJYFIAMVXJZ-UFOCVFLISA-N
XLogP5.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate?
The IUPAC name of methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate (CID 11156486) is methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate is COC(=O)C1CCCCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1.
What is the InChIKey of methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate?
The InChIKey is YOEUJYFIAMVXJZ-UFOCVFLISA-N. The full InChI is InChI=1S/C27H37F3N2O4/c1-18(2)26(11-9-22(15-26)31-12-5-4-6-19(10-13-31)24(33)35-3)25(34)32-16-20-14-21(27(28,29)30)7-8-23(20)36-17-32/h7-8,14,18-19,22H,4-6,9-13,15-17H2,1-3H3/t19?,22-,26+/m1/s1.
What are the key properties of methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate?
methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]azocane-4-carboxylate is sourced from PubChem (CID 11156486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).