(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C25H28F3N3O4 — CID 46898764

IUPAC(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESCOC1CC(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)C1
InChIInChI=1S/C25H28F3N3O4/c1-34-19-12-17(13-19)22(32)31-24(10-11-35-15-24)23(33)29-14-16-6-8-18(9-7-16)30-21-5-3-2-4-20(21)25(26,27)28/h2-9,17,19,30H,10-15H2,1H3,(H,29,33)(H,31,32)/t17?,19?,24-/m0/s1
InChIKeyFBPOBNUBTSVECS-FJDUUPPCSA-N
MW491.51 g/mol
LogP3.77
Rot. Bonds8

About (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 46898764) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID46898764
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESCOC1CC(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)C1
InChIInChI=1S/C25H28F3N3O4/c1-34-19-12-17(13-19)22(32)31-24(10-11-35-15-24)23(33)29-14-16-6-8-18(9-7-16)30-21-5-3-2-4-20(21)25(26,27)28/h2-9,17,19,30H,10-15H2,1H3,(H,29,33)(H,31,32)/t17?,19?,24-/m0/s1
InChIKeyFBPOBNUBTSVECS-FJDUUPPCSA-N
XLogP3.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 46898764) is (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is COC1CC(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)C1.
What is the InChIKey of (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is FBPOBNUBTSVECS-FJDUUPPCSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-34-19-12-17(13-19)22(32)31-24(10-11-35-15-24)23(33)29-14-16-6-8-18(9-7-16)30-21-5-3-2-4-20(21)25(26,27)28/h2-9,17,19,30H,10-15H2,1H3,(H,29,33)(H,31,32)/t17?,19?,24-/m0/s1.
What are the key properties of (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
(3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 46898764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).