[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate

C27H26F3N3O5 — CID 66616755

IUPAC[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
SMILESCOc1cccc(C(=O)N[C@]2(OC(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)c1
InChIInChI=1S/C27H26F3N3O5/c1-36-21-6-4-5-19(15-21)24(34)33-26(13-14-37-17-26)38-25(35)31-16-18-9-11-20(12-10-18)32-23-8-3-2-7-22(23)27(28,29)30/h2-12,15,32H,13-14,16-17H2,1H3,(H,31,35)(H,33,34)/t26-/m0/s1
InChIKeyPWQJCWAMSPGMMP-SANMLTNESA-N
MW529.52 g/mol
LogP5.23
Rot. Bonds8

About [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate

[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate (PubChem CID 66616755) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
PubChem CID66616755
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
SMILESCOc1cccc(C(=O)N[C@]2(OC(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)c1
InChIInChI=1S/C27H26F3N3O5/c1-36-21-6-4-5-19(15-21)24(34)33-26(13-14-37-17-26)38-25(35)31-16-18-9-11-20(12-10-18)32-23-8-3-2-7-22(23)27(28,29)30/h2-12,15,32H,13-14,16-17H2,1H3,(H,31,35)(H,33,34)/t26-/m0/s1
InChIKeyPWQJCWAMSPGMMP-SANMLTNESA-N
XLogP5.23
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-[(3-oxocyclohexanecarbonyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate
CID 66616961
2-methoxy-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
CID 67542927
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
CID 59496512
(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496460
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxetane-3-carboxamide
CID 59496251
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
CID 90966946
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 46898764
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridine-2-carboxamide
CID 91522612

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
The IUPAC name of [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate (CID 66616755) is [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate.
What is the SMILES notation for [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
The canonical SMILES for [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate is COc1cccc(C(=O)N[C@]2(OC(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)c1.
What is the InChIKey of [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
The InChIKey is PWQJCWAMSPGMMP-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-36-21-6-4-5-19(15-21)24(34)33-26(13-14-37-17-26)38-25(35)31-16-18-9-11-20(12-10-18)32-23-8-3-2-7-22(23)27(28,29)30/h2-12,15,32H,13-14,16-17H2,1H3,(H,31,35)(H,33,34)/t26-/m0/s1.
What are the key properties of [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate?
[(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-methoxybenzoyl)amino]oxolan-3-yl] N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]carbamate is sourced from PubChem (CID 66616755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).